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COMGENEX-ZINC06724859

 MMsINC code: MMs01195445
Type: Neutral
Formula: C25H33N3O
SMILES:   O=C(NCCN(C)C)CC(c1ccccc1)c1c2c(n(c1)CC)c(ccc2)CC
InChI:   InChI=1/C25H33N3O/c1-5-19-13-10-14-21-23(18-28(6-2)25(19)21)22(20-11-8-7-9-12-20)17-24(29)26-15-16-27(3)4/h7-14,18,22H,5-6,15-17H2,1-4H3,(H,26,29)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.555 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.559 g/mol  logS: -4.20156  SlogP: 4.68977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107477  Sterimol/B1: 2.3248  Sterimol/B2: 3.64856  Sterimol/B3: 6.31495
  Sterimol/B4: 9.55791  Sterimol/L: 18.9403 
 
 Surface and Volume Properties
  Accessible surface: 729.687  Positive charged surface: 531.441  Negative charged surface: 193.587  Volume: 417.5
  Hydrophobic surface: 643.555  Hydrophilic surface: 86.132
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01195446
COMGENEX-ZINC06724859