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ENAMINE-ZINC06543300

 MMsINC code: MMs01669860
Type: Neutral
Formula: C21H25N3O
SMILES:   O=C(Nc1ccc(cc1)CC)C(NCCc1c2c([nH]c1)cccc2)C
InChI:   InChI=1/C21H25N3O/c1-3-16-8-10-18(11-9-16)24-21(25)15(2)22-13-12-17-14-23-20-7-5-4-6-19(17)20/h4-11,14-15,22-23H,3,12-13H2,1-2H3,(H,24,25)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.1969 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.451 g/mol  logS: -4.78953  SlogP: 3.88954  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0361677  Sterimol/B1: 3.10044  Sterimol/B2: 3.8563  Sterimol/B3: 4.61789
  Sterimol/B4: 5.33042  Sterimol/L: 21.4342 
 
 Surface and Volume Properties
  Accessible surface: 661.876  Positive charged surface: 418.81  Negative charged surface: 237.756  Volume: 349.875
  Hydrophobic surface: 520.14  Hydrophilic surface: 141.736
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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


MMs01669861
ENAMINE-ZINC06543300