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PUBCHEM-ZINC05988585

 MMsINC code: MMs03479470
Type: Neutral
Formula: C23H28N4O
SMILES:   O=C(NCCN1CCCC1)CC(c1ccccc1)c1n2c(nc1)C(=CC=C2)C
InChI:   InChI=1/C23H28N4O/c1-18-8-7-14-27-21(17-25-23(18)27)20(19-9-3-2-4-10-19)16-22(28)24-11-15-26-12-5-6-13-26/h2-4,7-10,14,17,20H,5-6,11-13,15-16H2,1H3,(H,24,28)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.9852 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.504 g/mol  logS: -2.96784  SlogP: 3.5047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.063957  Sterimol/B1: 2.46758  Sterimol/B2: 3.2598  Sterimol/B3: 5.59208
  Sterimol/B4: 8.56801  Sterimol/L: 20.1192 
 
 Surface and Volume Properties
  Accessible surface: 692.652  Positive charged surface: 492.25  Negative charged surface: 200.402  Volume: 386.875
  Hydrophobic surface: 638.661  Hydrophilic surface: 53.991
 
 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


MMs03479471
PUBCHEM-ZINC05988585