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NCID-ZINC01843031

 MMsINC code: MMs02371020
Type: Ionized
Formula: C21H28NO+
SMILES:   OC(C[NH2+]C1CCCCC1)(c1ccc(cc1)C)c1ccccc1
InChI:   InChI=1/C21H27NO/c1-17-12-14-19(15-13-17)21(23,18-8-4-2-5-9-18)16-22-20-10-6-3-7-11-20/h2,4-5,8-9,12-15,20,22-23H,3,6-7,10-11,16H2,1H3/p+1/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.9365 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.461 g/mol  logS: -4.61141  SlogP: 3.43852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0912247  Sterimol/B1: 2.34736  Sterimol/B2: 3.73038  Sterimol/B3: 3.80005
  Sterimol/B4: 9.42934  Sterimol/L: 16.4389 
 
 Surface and Volume Properties
  Accessible surface: 611.581  Positive charged surface: 429.16  Negative charged surface: 182.421  Volume: 340.625
  Hydrophobic surface: 580.432  Hydrophilic surface: 31.149
 
 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:


MMs02371019
NCID-ZINC01843031