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PUBCHEM-ZINC06824450

 MMsINC code: MMs03868891
Type: Neutral
Formula: C20H29N3O2
SMILES:   O=C(NC1CCCCC1C)C1N(CCC1)C(=O)NCc1ccccc1
InChI:   InChI=1/C20H29N3O2/c1-15-8-5-6-11-17(15)22-19(24)18-12-7-13-23(18)20(25)21-14-16-9-3-2-4-10-16/h2-4,9-10,15,17-18H,5-8,11-14H2,1H3,(H,21,25)(H,22,24)/t15-,17-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.0234 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.471 g/mol  logS: -3.6641  SlogP: 3.3219  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0525019  Sterimol/B1: 3.19075  Sterimol/B2: 4.4066  Sterimol/B3: 4.68232
  Sterimol/B4: 6.50887  Sterimol/L: 18.5063 
 
 Surface and Volume Properties
  Accessible surface: 637.625  Positive charged surface: 462.687  Negative charged surface: 174.939  Volume: 354.625
  Hydrophobic surface: 563.872  Hydrophilic surface: 73.753
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.