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COMGENEX-ZINC06724859

 MMsINC code: MMs01195446
Type: Ionized
Formula: C25H34N3O+
SMILES:   O=C(NCC[NH+](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)/p+1/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.4282 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.567 g/mol  logS: -4.17717  SlogP: 3.27267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114653  Sterimol/B1: 2.75251  Sterimol/B2: 4.48633  Sterimol/B3: 6.04291
  Sterimol/B4: 8.31656  Sterimol/L: 19.2581 
 
 Surface and Volume Properties
  Accessible surface: 722.026  Positive charged surface: 526.287  Negative charged surface: 191.28  Volume: 431.5
  Hydrophobic surface: 581.532  Hydrophilic surface: 140.494
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01195445
COMGENEX-ZINC06724859