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CHEMDIV-ZINC04669086

 MMsINC code: MMs00940743
Type: Neutral
Formula: C25H30N4O
SMILES:   O=C(NCC(CN1CCC(CC1)C)C)c1cc(nc2c1cccc2)-c1ncccc1
InChI:   InChI=1/C25H30N4O/c1-18-10-13-29(14-11-18)17-19(2)16-27-25(30)21-15-24(23-9-5-6-12-26-23)28-22-8-4-3-7-20(21)22/h3-9,12,15,18-19H,10-11,13-14,16-17H2,1-2H3,(H,27,30)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.1288 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.542 g/mol  logS: -4.79619  SlogP: 4.3946  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0304517  Sterimol/B1: 3.01995  Sterimol/B2: 4.51842  Sterimol/B3: 6.07096
  Sterimol/B4: 8.03058  Sterimol/L: 19.4098 
 
 Surface and Volume Properties
  Accessible surface: 723.293  Positive charged surface: 505.013  Negative charged surface: 213.293  Volume: 415.125
  Hydrophobic surface: 617.322  Hydrophilic surface: 105.971
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs00940744
CHEMDIV-ZINC04669086