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CHEMDIV-ZINC06737863

 MMsINC code: MMs01006127
Type: Neutral
Formula: C25H30N4O2
SMILES:   o1nc2c3c(C(=O)c4c(-c13)cccc4)c(NCCN1CC(CC(C1)C)C)cc2N(C)C
InChI:   InChI=1/C25H30N4O2/c1-15-11-16(2)14-29(13-15)10-9-26-19-12-20(28(3)4)23-22-21(19)24(30)17-7-5-6-8-18(17)25(22)31-27-23/h5-8,12,15-16,26H,9-11,13-14H2,1-4H3/t15-,16+

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Potential Energy
Epot(MMFF94)=203.232 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.541 g/mol  logS: -5.47985  SlogP: 4.495  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0496728  Sterimol/B1: 2.35705  Sterimol/B2: 5.38323  Sterimol/B3: 5.81507
  Sterimol/B4: 7.64761  Sterimol/L: 18.9808 
 
 Surface and Volume Properties
  Accessible surface: 717.457  Positive charged surface: 525.188  Negative charged surface: 186.05  Volume: 415.625
  Hydrophobic surface: 600.28  Hydrophilic surface: 117.177
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01006128
CHEMDIV-ZINC06737863