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AURORAFEINCHEMIE-ZINC06648983

 MMsINC code: MMs00477200
Type: Neutral
Formula: C23H29N3O2
SMILES:   O=C(NC(C(C)C)C(=O)N1CCN(CC1)Cc1ccccc1)c1ccccc1
InChI:   InChI=1/C23H29N3O2/c1-18(2)21(24-22(27)20-11-7-4-8-12-20)23(28)26-15-13-25(14-16-26)17-19-9-5-3-6-10-19/h3-12,18,21H,13-17H2,1-2H3,(H,24,27)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.075 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.504 g/mol  logS: -4.14297  SlogP: 3.0518  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117004  Sterimol/B1: 2.21242  Sterimol/B2: 3.4657  Sterimol/B3: 5.48247
  Sterimol/B4: 7.87764  Sterimol/L: 19.2033 
 
 Surface and Volume Properties
  Accessible surface: 673.798  Positive charged surface: 429.842  Negative charged surface: 243.956  Volume: 389.75
  Hydrophobic surface: 581.14  Hydrophilic surface: 92.658
 
 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


MMs00477201
AURORAFEINCHEMIE-ZINC06648983