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COMGENEX-ZINC06774232

 MMsINC code: MMs01206252
Type: Neutral
Formula: C23H29N3O4
SMILES:   O1CC(N(C(=O)c2cc(ccc2)C)C12CCN(CC2)C(=O)C1CC1)C(=O)NC1CC1
InChI:   InChI=1/C23H29N3O4/c1-15-3-2-4-17(13-15)22(29)26-19(20(27)24-18-7-8-18)14-30-23(26)9-11-25(12-10-23)21(28)16-5-6-16/h2-4,13,16,18-19H,5-12,14H2,1H3,(H,24,27)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=265.575 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.502 g/mol  logS: -3.89915  SlogP: 1.84332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0785845  Sterimol/B1: 2.13839  Sterimol/B2: 3.43383  Sterimol/B3: 4.19446
  Sterimol/B4: 10.1629  Sterimol/L: 17.417 
 
 Surface and Volume Properties
  Accessible surface: 647.307  Positive charged surface: 445.428  Negative charged surface: 201.88  Volume: 391.875
  Hydrophobic surface: 510.274  Hydrophilic surface: 137.033
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.