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CHEMDIV-ZINC05026042

 MMsINC code: MMs00979746
Type: Ionized
Formula: C21H25N4O+
SMILES:   O=C1N(c2ccc(cc2)CC)C(=Nc2c1cccc2)N1CC[NH+](CC1)C
InChI:   InChI=1/C21H24N4O/c1-3-16-8-10-17(11-9-16)25-20(26)18-6-4-5-7-19(18)22-21(25)24-14-12-23(2)13-15-24/h4-11H,3,12-15H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.9602 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.458 g/mol  logS: -4.65603  SlogP: 1.72717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103891  Sterimol/B1: 3.10532  Sterimol/B2: 4.12301  Sterimol/B3: 6.87538
  Sterimol/B4: 7.06346  Sterimol/L: 15.5115 
 
 Surface and Volume Properties
  Accessible surface: 615.868  Positive charged surface: 455.927  Negative charged surface: 159.942  Volume: 360.75
  Hydrophobic surface: 508.864  Hydrophilic surface: 107.004
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00979745
CHEMDIV-ZINC05026042