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CHEMDIV-ZINC06867887

 MMsINC code: MMs01049225
Type: Neutral
Formula: C23H30N6O
SMILES:   O=C(NCC(C)c1ccccc1)CCc1n2N=C(N3CCC(CC3)C)C=Cc2nn1
InChI:   InChI=1/C23H30N6O/c1-17-12-14-28(15-13-17)22-9-8-20-25-26-21(29(20)27-22)10-11-23(30)24-16-18(2)19-6-4-3-5-7-19/h3-9,17-18H,10-16H2,1-2H3,(H,24,30)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.7773 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.534 g/mol  logS: -3.83255  SlogP: 3.05087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0404479  Sterimol/B1: 2.37389  Sterimol/B2: 2.93155  Sterimol/B3: 5.00149
  Sterimol/B4: 10.3404  Sterimol/L: 20.2401 
 
 Surface and Volume Properties
  Accessible surface: 734.016  Positive charged surface: 495.986  Negative charged surface: 238.03  Volume: 409
  Hydrophobic surface: 578.135  Hydrophilic surface: 155.881
 
 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.