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PUBCHEM-ZINC03644905

 MMsINC code: MMs03032554
Type: Ionized
Formula: C21H31N4O+
SMILES:   O(C)c1c(cc(cc1C)C[NH+]1CCN(CC1)c1ncccc1NCC)C
InChI:   InChI=1/C21H30N4O/c1-5-22-19-7-6-8-23-21(19)25-11-9-24(10-12-25)15-18-13-16(2)20(26-4)17(3)14-18/h6-8,13-14,22H,5,9-12,15H2,1-4H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.405 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.506 g/mol  logS: -2.65064  SlogP: 2.31034  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0885503  Sterimol/B1: 2.18146  Sterimol/B2: 4.32335  Sterimol/B3: 4.99641
  Sterimol/B4: 9.02123  Sterimol/L: 18.4927 
 
 Surface and Volume Properties
  Accessible surface: 661.266  Positive charged surface: 527.379  Negative charged surface: 133.887  Volume: 381.625
  Hydrophobic surface: 588.704  Hydrophilic surface: 72.562
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs03032553
PUBCHEM-ZINC03644905