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COMGENEX-ZINC06765393

 MMsINC code: MMs01200863
Type: Neutral
Formula: C24H34N4O2
SMILES:   O=C(N1CCn2c(ccc2)C1c1ccccc1C)CN(CC(C)C)C(=O)NCCC
InChI:   InChI=1/C24H34N4O2/c1-5-12-25-24(30)27(16-18(2)3)17-22(29)28-15-14-26-13-8-11-21(26)23(28)20-10-7-6-9-19(20)4/h6-11,13,18,23H,5,12,14-17H2,1-4H3,(H,25,30)/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.1 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.562 g/mol  logS: -3.47336  SlogP: 4.16762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129033  Sterimol/B1: 2.8689  Sterimol/B2: 3.16503  Sterimol/B3: 6.0961
  Sterimol/B4: 8.06594  Sterimol/L: 17.4677 
 
 Surface and Volume Properties
  Accessible surface: 706.727  Positive charged surface: 478.295  Negative charged surface: 228.433  Volume: 424.25
  Hydrophobic surface: 585.471  Hydrophilic surface: 121.256
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.