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PUBCHEM-ZINC04455003

 MMsINC code: MMs03121636
Type: Neutral
Formula: C22H29N5O3
SMILES:   O1CCN(CC1)CCCN(C(=O)c1nccnc1)CCC(=O)NCc1ccccc1
InChI:   InChI=1/C22H29N5O3/c28-21(25-17-19-5-2-1-3-6-19)7-12-27(22(29)20-18-23-8-9-24-20)11-4-10-26-13-15-30-16-14-26/h1-3,5-6,8-9,18H,4,7,10-17H2,(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.97 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.506 g/mol  logS: -1.27519  SlogP: 1.614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0377294  Sterimol/B1: 2.7928  Sterimol/B2: 3.46775  Sterimol/B3: 4.41945
  Sterimol/B4: 9.29012  Sterimol/L: 20.5295 
 
 Surface and Volume Properties
  Accessible surface: 721.479  Positive charged surface: 558.935  Negative charged surface: 162.543  Volume: 405.25
  Hydrophobic surface: 613.727  Hydrophilic surface: 107.752
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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


MMs03121637
PUBCHEM-ZINC04455003