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PUBCHEM-ZINC05962995

 MMsINC code: MMs03463336
Type: Neutral
Formula: C25H35N5O
SMILES:   O=C(N(CCCCCCN(C)c1ncccc1NC(C)C)C)c1[nH]c2c(c1)cccc2
InChI:   InChI=1/C25H35N5O/c1-19(2)27-22-14-11-15-26-24(22)29(3)16-9-5-6-10-17-30(4)25(31)23-18-20-12-7-8-13-21(20)28-23/h7-8,11-15,18-19,27-28H,5-6,9-10,16-17H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.844 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.589 g/mol  logS: -3.90067  SlogP: 5.152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0494015  Sterimol/B1: 2.22512  Sterimol/B2: 4.47151  Sterimol/B3: 4.59466
  Sterimol/B4: 7.86582  Sterimol/L: 22.6699 
 
 Surface and Volume Properties
  Accessible surface: 794.257  Positive charged surface: 579.768  Negative charged surface: 208.923  Volume: 443.25
  Hydrophobic surface: 702.379  Hydrophilic surface: 91.878
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.