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CHEMBLOCK-ZINC00712925

 MMsINC code: MMs00507510
Type: Tautomer
Formula: C26H27N3
SMILES:   [nH]1c2c(cccc2)c(C2N(CCN2Cc2ccccc2)Cc2ccccc2)c1C
InChI:   InChI=1/C26H27N3/c1-20-25(23-14-8-9-15-24(23)27-20)26-28(18-21-10-4-2-5-11-21)16-17-29(26)19-22-12-6-3-7-13-22/h2-15,26-27H,16-19H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.2749 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.523 g/mol  logS: -5.32288  SlogP: 6.12122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.255868  Sterimol/B1: 2.06646  Sterimol/B2: 4.64969  Sterimol/B3: 6.99208
  Sterimol/B4: 8.37541  Sterimol/L: 16.6567 
 
 Surface and Volume Properties
  Accessible surface: 652.081  Positive charged surface: 407.077  Negative charged surface: 245.005  Volume: 399.25
  Hydrophobic surface: 617.669  Hydrophilic surface: 34.412
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs00507509
CHEMBLOCK-ZINC00712925