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CHEMDIV-ZINC01854239

 MMsINC code: MMs00868974
Type: Ionized
Formula: C23H29N2O4+
SMILES:   O(CC(O)C[NH2+]Cc1ccccc1)c1cc2c(n(C)c(C)c2C(OCC)=O)cc1
InChI:   InChI=1/C23H28N2O4/c1-4-28-23(27)22-16(2)25(3)21-11-10-19(12-20(21)22)29-15-18(26)14-24-13-17-8-6-5-7-9-17/h5-12,18,24,26H,4,13-15H2,1-3H3/p+1/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.9749 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.495 g/mol  logS: -3.94941  SlogP: 2.79232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0254398  Sterimol/B1: 2.54402  Sterimol/B2: 2.76886  Sterimol/B3: 4.92444
  Sterimol/B4: 9.58336  Sterimol/L: 20.8929 
 
 Surface and Volume Properties
  Accessible surface: 737.496  Positive charged surface: 515.775  Negative charged surface: 216.603  Volume: 406.125
  Hydrophobic surface: 617.452  Hydrophilic surface: 120.044
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00868973
CHEMDIV-ZINC01854239