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ENAMINE-ZINC06882185

 MMsINC code: MMs01710798
Type: Neutral
Formula: C21H23N3O2
SMILES:   o1cccc1-c1nc2c(cccc2)c(c1)C(=O)NCC1N(CCC1)CC
InChI:   InChI=1/C21H23N3O2/c1-2-24-11-5-7-15(24)14-22-21(25)17-13-19(20-10-6-12-26-20)23-18-9-4-3-8-16(17)18/h3-4,6,8-10,12-13,15H,2,5,7,11,14H2,1H3,(H,22,25)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.1437 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.434 g/mol  logS: -4.85966  SlogP: 3.7089  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0285668  Sterimol/B1: 2.4448  Sterimol/B2: 4.22145  Sterimol/B3: 5.34858
  Sterimol/B4: 8.18259  Sterimol/L: 15.7175 
 
 Surface and Volume Properties
  Accessible surface: 631.154  Positive charged surface: 397.443  Negative charged surface: 228.583  Volume: 345.625
  Hydrophobic surface: 544.556  Hydrophilic surface: 86.598
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs01710799
ENAMINE-ZINC06882185