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CHEMBRIDGE-ZINC02496949

 MMsINC code: MMs00711545
Type: Neutral
Formula: C21H27N3O
SMILES:   OCCN1CCN(CC1)Cc1cc2c3c(n(c2cc1)CC)cccc3
InChI:   InChI=1/C21H27N3O/c1-2-24-20-6-4-3-5-18(20)19-15-17(7-8-21(19)24)16-23-11-9-22(10-12-23)13-14-25/h3-8,15,25H,2,9-14,16H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.8388 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.467 g/mol  logS: -3.45832  SlogP: 3.4571  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111906  Sterimol/B1: 1.99696  Sterimol/B2: 3.50231  Sterimol/B3: 6.56013
  Sterimol/B4: 7.21829  Sterimol/L: 15.5597 
 
 Surface and Volume Properties
  Accessible surface: 624.607  Positive charged surface: 455.27  Negative charged surface: 158.434  Volume: 353.125
  Hydrophobic surface: 543.988  Hydrophilic surface: 80.619
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs00711546
CHEMBRIDGE-ZINC02496949