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ANALYTICONDISCOVERY-ZINC08296436

 MMsINC code: MMs00039409
Type: Ionized
Formula: C29H41N3O2+2
SMILES:   O1CC[NH+](CC1)Cc1ccccc1C1=CC=C2N(CC3CC2C[NH+](C3)CC2CCCCC2)C
1=O
InChI:   InChI=1/C29H39N3O2/c33-29-27(26-9-5-4-8-24(26)20-30-12-14-34-15-13-30)10-11-28-25-16-23(19-32(28)29)18-31(21-25)17-22-6-2-1-3-7-22/h4-5,8-11,22-23,25H,1-3,6-7,12-21H2/p+2/t23-,25+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.4464 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 463.666 g/mol  logS: -5.17931  SlogP: 1.5925  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135812  Sterimol/B1: 2.48564  Sterimol/B2: 4.42664  Sterimol/B3: 5.42323
  Sterimol/B4: 10.2648  Sterimol/L: 16.3576 
 
 Surface and Volume Properties
  Accessible surface: 728.67  Positive charged surface: 594.305  Negative charged surface: 134.366  Volume: 482.625
  Hydrophobic surface: 678.548  Hydrophilic surface: 50.122
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Parent related molecule:


MMs00039408
ANALYTICONDISCOVERY-ZINC08296436