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ENAMINE-ZINC06590891

 MMsINC code: MMs01682153
Type: Neutral
Formula: C23H25N3O2
SMILES:   O=C(NCC(=O)NCC(N(C)C)c1ccccc1)c1cc2c(cc1)cccc2
InChI:   InChI=1/C23H25N3O2/c1-26(2)21(18-9-4-3-5-10-18)15-24-22(27)16-25-23(28)20-13-12-17-8-6-7-11-19(17)14-20/h3-14,21H,15-16H2,1-2H3,(H,24,27)(H,25,28)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.803 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.472 g/mol  logS: -5.24725  SlogP: 3.0842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.026889  Sterimol/B1: 2.27155  Sterimol/B2: 3.83121  Sterimol/B3: 5.25875
  Sterimol/B4: 5.52432  Sterimol/L: 21.3699 
 
 Surface and Volume Properties
  Accessible surface: 687.846  Positive charged surface: 434.273  Negative charged surface: 241.674  Volume: 377.375
  Hydrophobic surface: 592.914  Hydrophilic surface: 94.932
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01682154
ENAMINE-ZINC06590891