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COMGENEX-ZINC06663506

 MMsINC code: MMs01176645
Type: Neutral
Formula: C27H29N3O
SMILES:   O=C(N(Cc1ccccc1C)CCCc1ccccc1)C(C)c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C27H29N3O/c1-20-11-6-7-15-23(20)19-30(18-10-14-22-12-4-3-5-13-22)27(31)21(2)26-28-24-16-8-9-17-25(24)29-26/h3-9,11-13,15-17,21H,10,14,18-19H2,1-2H3,(H,28,29)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.0821 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.549 g/mol  logS: -6.21274  SlogP: 5.90279  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.237523  Sterimol/B1: 2.14162  Sterimol/B2: 5.09337  Sterimol/B3: 5.16
  Sterimol/B4: 10.8952  Sterimol/L: 16.2326 
 
 Surface and Volume Properties
  Accessible surface: 716.678  Positive charged surface: 433.354  Negative charged surface: 283.324  Volume: 428.75
  Hydrophobic surface: 647.39  Hydrophilic surface: 69.288
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.