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CHEMDIV-ZINC00223911

MMsINC code: MMs00844162

Type: Ionized
Formula: C20H29N2O3-
SMILES:   O=C(Nc1ccc(N(CC)CC)cc1)C1CCC(C(=O)[O-])(C)C1(C)C
InChI:   InChI=1/C20H30N2O3/c1-6-22(7-2)15-10-8-14(9-11-15)21-17(23)16-12-13-20(5,18(24)25)19(16,3)4/h8-11,16H,6-7,12-13H2,1-5H3,(H,21,23)(H,24,25)/p-1/t16-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=81.1104 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.463 g/mol  logS: -3.92441  SlogP: 2.6637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0651864  Sterimol/B1: 2.26771  Sterimol/B2: 3.86005  Sterimol/B3: 4.68069
  Sterimol/B4: 6.61567  Sterimol/L: 17.6033 
 
 Surface and Volume Properties
  Accessible surface: 607.899  Positive charged surface: 396.931  Negative charged surface: 210.968  Volume: 360.125
  Hydrophobic surface: 425.083  Hydrophilic surface: 182.816
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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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MMs00844161
CHEMDIV-ZINC00223911