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ANALYTICONDISCOVERY-ZINC08296374

 MMsINC code: MMs00039379
Type: Ionized
Formula: C26H35N4O3+
SMILES:   O1CC[NH+](CC1)Cc1ccccc1C1=CC=C2N(CC3CC2CN(C3)C(=O)CN(C)C)C1=
O
InChI:   InChI=1/C26H34N4O3/c1-27(2)18-25(31)29-14-19-13-21(17-29)24-8-7-23(26(32)30(24)15-19)22-6-4-3-5-20(22)16-28-9-11-33-12-10-28/h3-8,19,21H,9-18H2,1-2H3/p+1/t19-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.445 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.591 g/mol  logS: -3.09591  SlogP: 0.5175  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145482  Sterimol/B1: 2.7972  Sterimol/B2: 5.82641  Sterimol/B3: 6.71001
  Sterimol/B4: 6.77188  Sterimol/L: 15.9967 
 
 Surface and Volume Properties
  Accessible surface: 717.09  Positive charged surface: 586.138  Negative charged surface: 130.952  Volume: 452.625
  Hydrophobic surface: 651.694  Hydrophilic surface: 65.396
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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:


MMs00039378
ANALYTICONDISCOVERY-ZINC08296374