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PUBCHEM-ZINC01709210

 MMsINC code: MMs02819059
Type: Ionized
Formula: C21H37N2O2+
SMILES:   O(C(=O)c1ccc(N)cc1)C(C[NH2+]C(CCC(C)C)CCC(C)C)C
InChI:   InChI=1/C21H36N2O2/c1-15(2)6-12-20(13-7-16(3)4)23-14-17(5)25-21(24)18-8-10-19(22)11-9-18/h8-11,15-17,20,23H,6-7,12-14,22H2,1-5H3/p+1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.2266 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.539 g/mol  logS: -5.70653  SlogP: 3.6185  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.258726  Sterimol/B1: 2.25873  Sterimol/B2: 3.83432  Sterimol/B3: 6.91679
  Sterimol/B4: 10.8732  Sterimol/L: 15.5741 
 
 Surface and Volume Properties
  Accessible surface: 711.719  Positive charged surface: 520.303  Negative charged surface: 191.416  Volume: 393.25
  Hydrophobic surface: 515.699  Hydrophilic surface: 196.02
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs02819058
PUBCHEM-ZINC01709210