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CHEMDIV-ZINC06920017

 MMsINC code: MMs01063063
Type: Neutral
Formula: C23H30N4O2
SMILES:   O=C1Nc2cc(ccc2N(C1)C)C(=O)NCCCN(CCCC)c1ccccc1
InChI:   InChI=1/C23H30N4O2/c1-3-4-14-27(19-9-6-5-7-10-19)15-8-13-24-23(29)18-11-12-21-20(16-18)25-22(28)17-26(21)2/h5-7,9-12,16H,3-4,8,13-15,17H2,1-2H3,(H,24,29)(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.457 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.519 g/mol  logS: -4.77707  SlogP: 3.5015  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0489255  Sterimol/B1: 2.22072  Sterimol/B2: 3.59096  Sterimol/B3: 4.41702
  Sterimol/B4: 9.80439  Sterimol/L: 20.6365 
 
 Surface and Volume Properties
  Accessible surface: 725.013  Positive charged surface: 502.396  Negative charged surface: 222.617  Volume: 403
  Hydrophobic surface: 568.031  Hydrophilic surface: 156.982
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.