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CHEMDIV-ZINC04669257

 MMsINC code: MMs00940793
Type: Ionized
Formula: C22H31N4O3+
SMILES:   O1CC[NH+](CC1)CCCN(Cc1cccnc1)C(=O)Nc1ccc(OCC)cc1
InChI:   InChI=1/C22H30N4O3/c1-2-29-21-8-6-20(7-9-21)24-22(27)26(18-19-5-3-10-23-17-19)12-4-11-25-13-15-28-16-14-25/h3,5-10,17H,2,4,11-16,18H2,1H3,(H,24,27)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.6242 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.515 g/mol  logS: -2.5763  SlogP: 2.086  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0475128  Sterimol/B1: 3.20719  Sterimol/B2: 3.67918  Sterimol/B3: 3.9851
  Sterimol/B4: 10.7741  Sterimol/L: 20.4716 
 
 Surface and Volume Properties
  Accessible surface: 749.387  Positive charged surface: 569.214  Negative charged surface: 180.173  Volume: 409.375
  Hydrophobic surface: 632.697  Hydrophilic surface: 116.69
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00940792
CHEMDIV-ZINC04669257