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NCID-ZINC04783038

 MMsINC code: MMs02405503
Type: Ionized
Formula: C21H30NO+
SMILES:   OC(C([NH2+]C(CCCCC)C)c1ccccc1)c1ccccc1
InChI:   InChI=1/C21H29NO/c1-3-4-7-12-17(2)22-20(18-13-8-5-9-14-18)21(23)19-15-10-6-11-16-19/h5-6,8-11,13-17,20-23H,3-4,7,12H2,1-2H3/p+1/t17-,20+,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.7787 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.477 g/mol  logS: -5.0682  SlogP: 4.1845  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.241905  Sterimol/B1: 3.29327  Sterimol/B2: 3.95416  Sterimol/B3: 5.57275
  Sterimol/B4: 7.43954  Sterimol/L: 15.011 
 
 Surface and Volume Properties
  Accessible surface: 606.803  Positive charged surface: 419.777  Negative charged surface: 187.026  Volume: 358.875
  Hydrophobic surface: 530.583  Hydrophilic surface: 76.22
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02405502
NCID-ZINC04783038