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ENAMINE-ZINC02654007

 MMsINC code: MMs01277458
Type: Neutral
Formula: C22H29N3O2
SMILES:   O=C(NC(C(C)C)C(=O)NCC(N(C)C)c1ccccc1)c1ccccc1
InChI:   InChI=1/C22H29N3O2/c1-16(2)20(24-21(26)18-13-9-6-10-14-18)22(27)23-15-19(25(3)4)17-11-7-5-8-12-17/h5-14,16,19-20H,15H2,1-4H3,(H,23,27)(H,24,26)/t19-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.78 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.493 g/mol  logS: -4.10012  SlogP: 2.9556  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143606  Sterimol/B1: 2.53884  Sterimol/B2: 5.08116  Sterimol/B3: 5.7511
  Sterimol/B4: 7.48814  Sterimol/L: 17.9463 
 
 Surface and Volume Properties
  Accessible surface: 660.705  Positive charged surface: 440.085  Negative charged surface: 220.619  Volume: 380.75
  Hydrophobic surface: 572.991  Hydrophilic surface: 87.714
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01277459
ENAMINE-ZINC02654007