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ENAMINE-ZINC05268024

 MMsINC code: MMs01606040
Type: Neutral
Formula: C19H21N3O
SMILES:   O(C)c1ccc(cc1)CCNCc1ccc(-n2ccnc2)cc1
InChI:   InChI=1/C19H21N3O/c1-23-19-8-4-16(5-9-19)10-11-20-14-17-2-6-18(7-3-17)22-13-12-21-15-22/h2-9,12-13,15,20H,10-11,14H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.2707 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.397 g/mol  logS: -3.32722  SlogP: 3.47957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0205235  Sterimol/B1: 2.84241  Sterimol/B2: 2.96009  Sterimol/B3: 3.401
  Sterimol/B4: 4.82659  Sterimol/L: 21.5952 
 
 Surface and Volume Properties
  Accessible surface: 610.267  Positive charged surface: 420.429  Negative charged surface: 189.838  Volume: 318.25
  Hydrophobic surface: 541.264  Hydrophilic surface: 69.003
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01606041
ENAMINE-ZINC05268024