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PUBCHEM-ZINC03056152

 MMsINC code: MMs02987228
Type: Neutral
Formula: C25H30N4O
SMILES:   O=C(NCCCN1CCCC1)c1cc(nc2c1cccc2)Nc1ccc(cc1C)C
InChI:   InChI=1/C25H30N4O/c1-18-10-11-22(19(2)16-18)27-24-17-21(20-8-3-4-9-23(20)28-24)25(30)26-12-7-15-29-13-5-6-14-29/h3-4,8-11,16-17H,5-7,12-15H2,1-2H3,(H,26,30)(H,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.2124 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.542 g/mol  logS: -5.33756  SlogP: 4.81094  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0198097  Sterimol/B1: 3.08463  Sterimol/B2: 3.4227  Sterimol/B3: 3.54906
  Sterimol/B4: 9.9695  Sterimol/L: 21.2445 
 
 Surface and Volume Properties
  Accessible surface: 740.865  Positive charged surface: 512.465  Negative charged surface: 222.84  Volume: 414
  Hydrophobic surface: 674.654  Hydrophilic surface: 66.211
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02987229
PUBCHEM-ZINC03056152