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ASINEX-ZINC02734666

 MMsINC code: MMs00277024
Type: Ionized
Formula: C25H29N4+
SMILES:   [NH+]1(CCN(CC1)Cc1cccnc1)Cc1cc2c3c(n(c2cc1)CC)cccc3
InChI:   InChI=1/C25H28N4/c1-2-29-24-8-4-3-7-22(24)23-16-20(9-10-25(23)29)18-27-12-14-28(15-13-27)19-21-6-5-11-26-17-21/h3-11,16-17H,2,12-15,18-19H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.1363 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.535 g/mol  logS: -4.14623  SlogP: 3.9093  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104785  Sterimol/B1: 2.39374  Sterimol/B2: 4.30067  Sterimol/B3: 4.60526
  Sterimol/B4: 8.17071  Sterimol/L: 18.516 
 
 Surface and Volume Properties
  Accessible surface: 692.345  Positive charged surface: 501.727  Negative charged surface: 181.079  Volume: 407
  Hydrophobic surface: 627.248  Hydrophilic surface: 65.097
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs00277022
ASINEX-ZINC02734666