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CHEMBRIDGE-ZINC01125713

 MMsINC code: MMs00665708
Type: Neutral
Formula: C23H24N4O2
SMILES:   O=C1N(Cc2ccccc2)C(=O)CC1N1CCC(CC1)c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C23H24N4O2/c28-21-14-20(23(29)27(21)15-16-6-2-1-3-7-16)26-12-10-17(11-13-26)22-24-18-8-4-5-9-19(18)25-22/h1-9,17,20H,10-15H2,(H,24,25)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.3154 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.471 g/mol  logS: -4.24881  SlogP: 3.3364  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0433907  Sterimol/B1: 3.41063  Sterimol/B2: 3.92388  Sterimol/B3: 3.93441
  Sterimol/B4: 5.4991  Sterimol/L: 20.9352 
 
 Surface and Volume Properties
  Accessible surface: 656.206  Positive charged surface: 409.689  Negative charged surface: 246.517  Volume: 375.875
  Hydrophobic surface: 559.735  Hydrophilic surface: 96.471
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00665709
CHEMBRIDGE-ZINC01125713