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COMGENEX-ZINC04630661

 MMsINC code: MMs01152783
Type: Neutral
Formula: C24H29N3O3
SMILES:   O1C(CN(CC1C)C(=O)c1cc(NC2N(CCC)C(=O)c3c2cccc3)ccc1)C
InChI:   InChI=1/C24H29N3O3/c1-4-12-27-22(20-10-5-6-11-21(20)24(27)29)25-19-9-7-8-18(13-19)23(28)26-14-16(2)30-17(3)15-26/h5-11,13,16-17,22,25H,4,12,14-15H2,1-3H3/t16-,17-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.229 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.514 g/mol  logS: -4.53397  SlogP: 4.008  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134283  Sterimol/B1: 2.40323  Sterimol/B2: 4.21082  Sterimol/B3: 5.46193
  Sterimol/B4: 8.72662  Sterimol/L: 17.7486 
 
 Surface and Volume Properties
  Accessible surface: 657.87  Positive charged surface: 421.391  Negative charged surface: 236.479  Volume: 405.75
  Hydrophobic surface: 510.425  Hydrophilic surface: 147.445
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.