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CHEMDIV-ZINC06936235

 MMsINC code: MMs01064732
Type: Neutral
Formula: C24H30N6O
SMILES:   O=C(Nc1cc(ccc1)CC)C1CCCN(C1)c1ncnc2n3CCCCCc3nc12
InChI:   InChI=1/C24H30N6O/c1-2-17-8-6-10-19(14-17)27-24(31)18-9-7-12-29(15-18)22-21-23(26-16-25-22)30-13-5-3-4-11-20(30)28-21/h6,8,10,14,16,18H,2-5,7,9,11-13,15H2,1H3,(H,27,31)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.624 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.545 g/mol  logS: -5.52005  SlogP: 4.23654  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0266549  Sterimol/B1: 2.82493  Sterimol/B2: 3.29529  Sterimol/B3: 3.96699
  Sterimol/B4: 6.88875  Sterimol/L: 22.441 
 
 Surface and Volume Properties
  Accessible surface: 719.394  Positive charged surface: 552.614  Negative charged surface: 166.78  Volume: 411.625
  Hydrophobic surface: 586.427  Hydrophilic surface: 132.967
 
 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: no related molecules available.