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CHEMDIV-ZINC06936675

 MMsINC code: MMs01064878
Type: Neutral
Formula: C23H34N6O
SMILES:   O=C(NC1CCCCC1C)C1CCN(CC1)c1ncnc2n3CCCCCc3nc12
InChI:   InChI=1/C23H34N6O/c1-16-7-4-5-8-18(16)26-23(30)17-10-13-28(14-11-17)21-20-22(25-15-24-21)29-12-6-2-3-9-19(29)27-20/h15-18H,2-14H2,1H3,(H,26,30)/t16-,18+/m1/s1

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Potential Energy
Epot(MMFF94)=107.772 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.566 g/mol  logS: -4.37996  SlogP: 3.73037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0486078  Sterimol/B1: 2.28326  Sterimol/B2: 5.62717  Sterimol/B3: 5.68482
  Sterimol/B4: 5.70246  Sterimol/L: 18.4503 
 
 Surface and Volume Properties
  Accessible surface: 691.465  Positive charged surface: 566.355  Negative charged surface: 125.109  Volume: 411.25
  Hydrophobic surface: 568.57  Hydrophilic surface: 122.895
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: no related molecules available.