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IFLAB-ZINC04583250

 MMsINC code: MMs02061163
Type: Neutral
Formula: C22H29N5O2
SMILES:   O(CC)c1ccccc1C(=O)N1CCN(CC1)c1nnc(N2CCCCC2)cc1
InChI:   InChI=1/C22H29N5O2/c1-2-29-19-9-5-4-8-18(19)22(28)27-16-14-26(15-17-27)21-11-10-20(23-24-21)25-12-6-3-7-13-25/h4-5,8-11H,2-3,6-7,12-17H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=195.537 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.507 g/mol  logS: -3.71196  SlogP: 2.828  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104613  Sterimol/B1: 2.47994  Sterimol/B2: 2.71319  Sterimol/B3: 6.48415
  Sterimol/B4: 8.22571  Sterimol/L: 18.1405 
 
 Surface and Volume Properties
  Accessible surface: 700.792  Positive charged surface: 514.246  Negative charged surface: 186.545  Volume: 391.875
  Hydrophobic surface: 587.776  Hydrophilic surface: 113.016
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.