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PUBCHEM-ZINC03812298

 MMsINC code: MMs03076936
Type: Neutral
Formula: C19H24N2O3
SMILES:   O(C(=O)C1(Cc2c(NC1=O)cccc2)C)C1CC2N(C(C1)CC2)C
InChI:   InChI=1/C19H24N2O3/c1-19(11-12-5-3-4-6-16(12)20-17(19)22)18(23)24-15-9-13-7-8-14(10-15)21(13)2/h3-6,13-15H,7-11H2,1-2H3,(H,20,22)/t13-,14+,15-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.2585 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.412 g/mol  logS: -3.13991  SlogP: 2.35587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140071  Sterimol/B1: 2.0564  Sterimol/B2: 3.70722  Sterimol/B3: 4.2984
  Sterimol/B4: 8.31025  Sterimol/L: 14.35 
 
 Surface and Volume Properties
  Accessible surface: 563.581  Positive charged surface: 399.379  Negative charged surface: 164.202  Volume: 319.125
  Hydrophobic surface: 479.027  Hydrophilic surface: 84.554
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03076937
PUBCHEM-ZINC03812298