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PUBCHEM-ZINC04926212

 MMsINC code: MMs03184514
Type: Neutral
Formula: C22H32N4O2
SMILES:   O1CCN(CC1)CCCN(Cc1n(ccc1)C)C(=O)Nc1cccc(C)c1C
InChI:   InChI=1/C22H32N4O2/c1-18-7-4-9-21(19(18)2)23-22(27)26(17-20-8-5-10-24(20)3)12-6-11-25-13-15-28-16-14-25/h4-5,7-10H,6,11-17H2,1-3H3,(H,23,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.503 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.524 g/mol  logS: -2.60578  SlogP: 4.02394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0779144  Sterimol/B1: 3.25907  Sterimol/B2: 3.68337  Sterimol/B3: 4.37774
  Sterimol/B4: 9.61794  Sterimol/L: 17.9935 
 
 Surface and Volume Properties
  Accessible surface: 673.559  Positive charged surface: 487.623  Negative charged surface: 185.936  Volume: 397
  Hydrophobic surface: 608.186  Hydrophilic surface: 65.373
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs03184515
PUBCHEM-ZINC04926212