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ENAMINE-ZINC02633105

 MMsINC code: MMs01263662
Type: Neutral
Formula: C21H25N3O
SMILES:   O=C(NCC(N(C)C)c1ccccc1)CCc1c2c([nH]c1)cccc2
InChI:   InChI=1/C21H25N3O/c1-24(2)20(16-8-4-3-5-9-16)15-23-21(25)13-12-17-14-22-19-11-7-6-10-18(17)19/h3-11,14,20,22H,12-13,15H2,1-2H3,(H,23,25)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.363 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.451 g/mol  logS: -3.43009  SlogP: 3.61507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0497704  Sterimol/B1: 2.45762  Sterimol/B2: 3.72493  Sterimol/B3: 4.07568
  Sterimol/B4: 6.82044  Sterimol/L: 19.0586 
 
 Surface and Volume Properties
  Accessible surface: 633.766  Positive charged surface: 424.542  Negative charged surface: 203.74  Volume: 347.125
  Hydrophobic surface: 541.469  Hydrophilic surface: 92.297
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01263663
ENAMINE-ZINC02633105