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COMGENEX-ZINC06722653

 MMsINC code: MMs01193305
Type: Neutral
Formula: C23H32N4O3
SMILES:   O(CC(=O)Nc1cc(CN(C(C)c2ccccc2)C(=O)NCC)c(N(C)C)cc1)C
InChI:   InChI=1/C23H32N4O3/c1-6-24-23(29)27(17(2)18-10-8-7-9-11-18)15-19-14-20(25-22(28)16-30-5)12-13-21(19)26(3)4/h7-14,17H,6,15-16H2,1-5H3,(H,24,29)(H,25,28)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=192.867 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.534 g/mol  logS: -3.9607  SlogP: 3.9921  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.22328  Sterimol/B1: 2.55093  Sterimol/B2: 4.46518  Sterimol/B3: 6.0363
  Sterimol/B4: 10.5958  Sterimol/L: 16.2999 
 
 Surface and Volume Properties
  Accessible surface: 680.546  Positive charged surface: 518.215  Negative charged surface: 162.331  Volume: 416
  Hydrophobic surface: 553.486  Hydrophilic surface: 127.06
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.