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CHEMDIV-ZINC06767451

 MMsINC code: MMs01017078
Type: Neutral
Formula: C23H30N6O2
SMILES:   O=C(N)c1cc(NC(=O)C2CCCN(C2)c2ncccn2)ccc1N1CCC(CC1)C
InChI:   InChI=1/C23H30N6O2/c1-16-7-12-28(13-8-16)20-6-5-18(14-19(20)21(24)30)27-22(31)17-4-2-11-29(15-17)23-25-9-3-10-26-23/h3,5-6,9-10,14,16-17H,2,4,7-8,11-13,15H2,1H3,(H2,24,30)(H,27,31)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.988 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.533 g/mol  logS: -4.57108  SlogP: 2.6669  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0343446  Sterimol/B1: 3.27969  Sterimol/B2: 4.29984  Sterimol/B3: 5.06455
  Sterimol/B4: 5.98595  Sterimol/L: 21.2354 
 
 Surface and Volume Properties
  Accessible surface: 721.626  Positive charged surface: 566.073  Negative charged surface: 155.553  Volume: 412
  Hydrophobic surface: 537.13  Hydrophilic surface: 184.496
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.