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PUBCHEM-ZINC03703303

 MMsINC code: MMs03049854
Type: Neutral
Formula: C25H23N3O2
SMILES:   O(Cc1ccccc1)c1cc2c(cc1OC)CCNC2c1nc2c(nc1)cccc2
InChI:   InChI=1/C25H23N3O2/c1-29-23-13-18-11-12-26-25(22-15-27-20-9-5-6-10-21(20)28-22)19(18)14-24(23)30-16-17-7-3-2-4-8-17/h2-10,13-15,25-26H,11-12,16H2,1H3/t25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.811 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.478 g/mol  logS: -4.39793  SlogP: 4.81437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.192927  Sterimol/B1: 2.08349  Sterimol/B2: 2.8917  Sterimol/B3: 6.34167
  Sterimol/B4: 12.8587  Sterimol/L: 16.0314 
 
 Surface and Volume Properties
  Accessible surface: 692.757  Positive charged surface: 466.374  Negative charged surface: 226.383  Volume: 390.25
  Hydrophobic surface: 631.708  Hydrophilic surface: 61.049
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0
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Ions/Tautomers related molecules


MMs03049855
PUBCHEM-ZINC03703303