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COMGENEX-ZINC04505552

 MMsINC code: MMs01142540
Type: Neutral
Formula: C27H29N3O2
SMILES:   O1N=C(CC1CN(Cc1ccccc1)C(=O)Nc1cc(ccc1)CC)c1ccc(cc1)C
InChI:   InChI=1/C27H29N3O2/c1-3-21-10-7-11-24(16-21)28-27(31)30(18-22-8-5-4-6-9-22)19-25-17-26(29-32-25)23-14-12-20(2)13-15-23/h4-16,25H,3,17-19H2,1-2H3,(H,28,31)/t25-/m0/s1

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Potential Energy
Epot(MMFF94)=93.8535 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.548 g/mol  logS: -6.91072  SlogP: 6.05109  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.074997  Sterimol/B1: 2.10138  Sterimol/B2: 2.40226  Sterimol/B3: 6.02963
  Sterimol/B4: 11.6948  Sterimol/L: 19.6419 
 
 Surface and Volume Properties
  Accessible surface: 760.699  Positive charged surface: 465.067  Negative charged surface: 295.632  Volume: 436.375
  Hydrophobic surface: 675.711  Hydrophilic surface: 84.988
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.