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CHEMDIV-ZINC06818035

 MMsINC code: MMs01041563
Type: Neutral
Formula: C23H32N4O3
SMILES:   O1CCN(CC1)c1nc2c(cc(NC(=O)CCC(=O)NCCC(C)C)cc2)c(c1)C
InChI:   InChI=1/C23H32N4O3/c1-16(2)8-9-24-22(28)6-7-23(29)25-18-4-5-20-19(15-18)17(3)14-21(26-20)27-10-12-30-13-11-27/h4-5,14-16H,6-13H2,1-3H3,(H,24,28)(H,25,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.883 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.534 g/mol  logS: -4.67541  SlogP: 3.26082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0134948  Sterimol/B1: 2.29893  Sterimol/B2: 2.70105  Sterimol/B3: 3.93885
  Sterimol/B4: 7.63488  Sterimol/L: 24.476 
 
 Surface and Volume Properties
  Accessible surface: 757.107  Positive charged surface: 571.991  Negative charged surface: 180.446  Volume: 414
  Hydrophobic surface: 589.217  Hydrophilic surface: 167.89
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.