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PUBCHEM-ZINC06200521

 MMsINC code: MMs03607946
Type: Neutral
Formula: C25H28N4O2
SMILES:   O=C1N(CC(=O)NCCN2CCCC2)C(c2c1cccc2)c1c2c([nH]c1C)cccc2
InChI:   InChI=1/C25H28N4O2/c1-17-23(20-10-4-5-11-21(20)27-17)24-18-8-2-3-9-19(18)25(31)29(24)16-22(30)26-12-15-28-13-6-7-14-28/h2-5,8-11,24,27H,6-7,12-16H2,1H3,(H,26,30)/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.362 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.525 g/mol  logS: -4.54145  SlogP: 3.32902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14986  Sterimol/B1: 2.09621  Sterimol/B2: 3.9809  Sterimol/B3: 6.64774
  Sterimol/B4: 8.38321  Sterimol/L: 18.3012 
 
 Surface and Volume Properties
  Accessible surface: 686.362  Positive charged surface: 485.109  Negative charged surface: 200.402  Volume: 410.125
  Hydrophobic surface: 591.74  Hydrophilic surface: 94.622
 
 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


MMs03607947
PUBCHEM-ZINC06200521