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COMGENEX-ZINC04371435

 MMsINC code: MMs01133111
Type: Neutral
Formula: C24H33N3O2
SMILES:   O=C(NCCc1ccccc1)c1cc(NC(=O)CCCCCC)ccc1N(C)C
InChI:   InChI=1/C24H33N3O2/c1-4-5-6-10-13-23(28)26-20-14-15-22(27(2)3)21(18-20)24(29)25-17-16-19-11-8-7-9-12-19/h7-9,11-12,14-15,18H,4-6,10,13,16-17H2,1-3H3,(H,25,29)(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.989 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.547 g/mol  logS: -5.75989  SlogP: 4.63397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0500745  Sterimol/B1: 3.34073  Sterimol/B2: 4.33253  Sterimol/B3: 6.39207
  Sterimol/B4: 9.25097  Sterimol/L: 18.0019 
 
 Surface and Volume Properties
  Accessible surface: 770.658  Positive charged surface: 574.379  Negative charged surface: 196.279  Volume: 421.75
  Hydrophobic surface: 677.742  Hydrophilic surface: 92.916
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.