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COMGENEX-ZINC06688715

 MMsINC code: MMs01183706
Type: Neutral
Formula: C21H27N3O2
SMILES:   O1CCCC1C(=O)N(Cc1[nH]ccn1)C1CCC(CC1)c1ccccc1
InChI:   InChI=1/C21H27N3O2/c25-21(19-7-4-14-26-19)24(15-20-22-12-13-23-20)18-10-8-17(9-11-18)16-5-2-1-3-6-16/h1-3,5-6,12-13,17-19H,4,7-11,14-15H2,(H,22,23)/t17-,18-,19-/m1/s1

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Potential Energy
Epot(MMFF94)=96.6558 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.466 g/mol  logS: -3.52938  SlogP: 3.9101  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0883092  Sterimol/B1: 2.99459  Sterimol/B2: 4.65854  Sterimol/B3: 5.28229
  Sterimol/B4: 6.33227  Sterimol/L: 16.7891 
 
 Surface and Volume Properties
  Accessible surface: 607.723  Positive charged surface: 435.961  Negative charged surface: 171.763  Volume: 354
  Hydrophobic surface: 525.82  Hydrophilic surface: 81.903
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.