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PUBCHEM-ZINC01113834

 MMsINC code: MMs02772559
Type: Ionized
Formula: C21H23N2O4-
SMILES:   O=C1N(c2cc(ccc2N2CCC(CC2)C)C(=O)[O-])C(=O)C2C1CC=CC2
InChI:   InChI=1/C21H24N2O4/c1-13-8-10-22(11-9-13)17-7-6-14(21(26)27)12-18(17)23-19(24)15-4-2-3-5-16(15)20(23)25/h2-3,6-7,12-13,15-16H,4-5,8-11H2,1H3,(H,26,27)/p-1/t15-,16-/m0/s1

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Potential Energy
Epot(MMFF94)=81.3589 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.425 g/mol  logS: -3.37522  SlogP: 1.742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136054  Sterimol/B1: 2.45474  Sterimol/B2: 3.47526  Sterimol/B3: 3.94937
  Sterimol/B4: 9.68563  Sterimol/L: 14.8501 
 
 Surface and Volume Properties
  Accessible surface: 572.959  Positive charged surface: 358.486  Negative charged surface: 214.473  Volume: 350.875
  Hydrophobic surface: 374.611  Hydrophilic surface: 198.348
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs02772558
PUBCHEM-ZINC01113834