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IBS-ZINC02100916

 MMsINC code: MMs01785030
Type: Ionized
Formula: C23H29N3O2+2
SMILES:   O1CC[NH+](CC1)Cc1cc(ccc1OC)C1[NH2+]CCc2c1[nH]c1c2cccc1
InChI:   InChI=1/C23H27N3O2/c1-27-21-7-6-16(14-17(21)15-26-10-12-28-13-11-26)22-23-19(8-9-24-22)18-4-2-3-5-20(18)25-23/h2-7,14,22,24-25H,8-13,15H2,1H3/p+2/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.2088 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.504 g/mol  logS: -3.6845  SlogP: 1.16237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117569  Sterimol/B1: 1.969  Sterimol/B2: 4.24659  Sterimol/B3: 6.95262
  Sterimol/B4: 7.20311  Sterimol/L: 17.5581 
 
 Surface and Volume Properties
  Accessible surface: 659.644  Positive charged surface: 523.873  Negative charged surface: 130.837  Volume: 385.625
  Hydrophobic surface: 579.023  Hydrophilic surface: 80.621
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs01785029
IBS-ZINC02100916