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CHEMDIV-ZINC05026042

 MMsINC code: MMs00979745
Type: Neutral
Formula: C21H24N4O
SMILES:   O=C1N(c2ccc(cc2)CC)C(=Nc2c1cccc2)N1CCN(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

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.697 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.45 g/mol  logS: -4.68042  SlogP: 3.14427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0966068  Sterimol/B1: 3.19439  Sterimol/B2: 3.31312  Sterimol/B3: 3.88616
  Sterimol/B4: 9.99037  Sterimol/L: 16.2136 
 
 Surface and Volume Properties
  Accessible surface: 611.79  Positive charged surface: 441.644  Negative charged surface: 170.146  Volume: 348
  Hydrophobic surface: 540.322  Hydrophilic surface: 71.468
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00979746
CHEMDIV-ZINC05026042