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NIH-ZINC04100517

 MMsINC code: MMs02531170
Type: Neutral
Formula: C22H34N4O2
SMILES:   O=C(NC(C(C)C)C(=O)N1CCN(CC1)c1ncccc1)C1CCC(CC1)C
InChI:   InChI=1/C22H34N4O2/c1-16(2)20(24-21(27)18-9-7-17(3)8-10-18)22(28)26-14-12-25(13-15-26)19-6-4-5-11-23-19/h4-6,11,16-18,20H,7-10,12-15H2,1-3H3,(H,24,27)/t17-,18+,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.589 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.54 g/mol  logS: -3.85389  SlogP: 2.6973  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0934191  Sterimol/B1: 2.26451  Sterimol/B2: 3.16917  Sterimol/B3: 5.15046
  Sterimol/B4: 8.32146  Sterimol/L: 18.7816 
 
 Surface and Volume Properties
  Accessible surface: 667.31  Positive charged surface: 509.01  Negative charged surface: 158.3  Volume: 393.75
  Hydrophobic surface: 561.61  Hydrophilic surface: 105.7
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.