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COMGENEX-ZINC00736727

 MMsINC code: MMs01125807
Type: Neutral
Formula: C25H33N3O2
SMILES:   O=C(NC(CC)C)c1cc(NC(=O)c2ccc(cc2)CC)ccc1N1CCCCC1
InChI:   InChI=1/C25H33N3O2/c1-4-18(3)26-25(30)22-17-21(13-14-23(22)28-15-7-6-8-16-28)27-24(29)20-11-9-19(5-2)10-12-20/h9-14,17-18H,4-8,15-16H2,1-3H3,(H,26,30)(H,27,29)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.133 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.558 g/mol  logS: -6.02789  SlogP: 5.01987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0576931  Sterimol/B1: 2.9102  Sterimol/B2: 4.80127  Sterimol/B3: 5.01699
  Sterimol/B4: 7.21554  Sterimol/L: 20.3372 
 
 Surface and Volume Properties
  Accessible surface: 744.006  Positive charged surface: 520.338  Negative charged surface: 223.668  Volume: 423.125
  Hydrophobic surface: 623.589  Hydrophilic surface: 120.417
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.