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COMGENEX-ZINC00746317

 MMsINC code: MMs01127063
Type: Neutral
Formula: C24H31N3O2
SMILES:   O=C(NCC(C)C)c1cc(NC(=O)c2ccc(cc2)CC)ccc1N1CCCC1
InChI:   InChI=1/C24H31N3O2/c1-4-18-7-9-19(10-8-18)23(28)26-20-11-12-22(27-13-5-6-14-27)21(15-20)24(29)25-16-17(2)3/h7-12,15,17H,4-6,13-14,16H2,1-3H3,(H,25,29)(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.116 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.531 g/mol  logS: -5.70068  SlogP: 4.48727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0443278  Sterimol/B1: 2.53157  Sterimol/B2: 4.2553  Sterimol/B3: 5.60456
  Sterimol/B4: 8.19517  Sterimol/L: 19.2338 
 
 Surface and Volume Properties
  Accessible surface: 729.222  Positive charged surface: 509.447  Negative charged surface: 219.774  Volume: 406.75
  Hydrophobic surface: 588.434  Hydrophilic surface: 140.788
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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: no related molecules available.