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COMGENEX-ZINC06707234

 MMsINC code: MMs01189470
Type: Neutral
Formula: C24H31N3O3
SMILES:   O(C(C)(C)C)C(=O)NC(CN(C(=O)C1(CC1)c1ccccc1)Cc1ncccc1)C
InChI:   InChI=1/C24H31N3O3/c1-18(26-22(29)30-23(2,3)4)16-27(17-20-12-8-9-15-25-20)21(28)24(13-14-24)19-10-6-5-7-11-19/h5-12,15,18H,13-14,16-17H2,1-4H3,(H,26,29)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.338 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.53 g/mol  logS: -4.0089  SlogP: 4.3216  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148588  Sterimol/B1: 2.31757  Sterimol/B2: 2.73606  Sterimol/B3: 6.17414
  Sterimol/B4: 8.10107  Sterimol/L: 17.0473 
 
 Surface and Volume Properties
  Accessible surface: 662.291  Positive charged surface: 439.711  Negative charged surface: 222.58  Volume: 415.625
  Hydrophobic surface: 504.396  Hydrophilic surface: 157.895
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.