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COMGENEX-ZINC04605364

 MMsINC code: MMs01151307
Type: Neutral
Formula: C23H28N4O2
SMILES:   O=C1NC(=Nc2c1cccc2)C(N(C(=O)c1ccccc1)CCCCCCN)C
InChI:   InChI=1/C23H28N4O2/c1-17(21-25-20-14-8-7-13-19(20)22(28)26-21)27(16-10-3-2-9-15-24)23(29)18-11-5-4-6-12-18/h4-8,11-14,17H,2-3,9-10,15-16,24H2,1H3,(H,25,26,28)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=230.48 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.503 g/mol  logS: -4.85158  SlogP: 3.51  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102736  Sterimol/B1: 2.24289  Sterimol/B2: 3.2736  Sterimol/B3: 6.30064
  Sterimol/B4: 6.57657  Sterimol/L: 19.4014 
 
 Surface and Volume Properties
  Accessible surface: 661.274  Positive charged surface: 457.023  Negative charged surface: 204.252  Volume: 386.75
  Hydrophobic surface: 491.315  Hydrophilic surface: 169.959
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01151308
COMGENEX-ZINC04605364