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ASINEX-ZINC00470895

 MMsINC code: MMs00136498
Type: Neutral
Formula: C18H22N2O3
SMILES:   O1CCCC1CNC(=O)Cn1c2c(cccc2CC)c(c1)C=O
InChI:   InChI=1/C18H22N2O3/c1-2-13-5-3-7-16-14(12-21)10-20(18(13)16)11-17(22)19-9-15-6-4-8-23-15/h3,5,7,10,12,15H,2,4,6,8-9,11H2,1H3,(H,19,22)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.3607 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.385 g/mol  logS: -3.11818  SlogP: 2.57777  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0807034  Sterimol/B1: 2.18008  Sterimol/B2: 2.21503  Sterimol/B3: 4.98518
  Sterimol/B4: 8.38081  Sterimol/L: 15.9975 
 
 Surface and Volume Properties
  Accessible surface: 583.465  Positive charged surface: 396.215  Negative charged surface: 181.289  Volume: 313.125
  Hydrophobic surface: 439.856  Hydrophilic surface: 143.609
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.