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NCID-ZINC05048144

 MMsINC code: MMs02432514
Type: Ionized
Formula: C21H25N2O2+
SMILES:   O(C(=O)C=1C2C(CCC=1)C[NH+]1C(C2)c2[nH]c3c(c2CC1)cccc3)C
InChI:   InChI=1/C21H24N2O2/c1-25-21(24)16-7-4-5-13-12-23-10-9-15-14-6-2-3-8-18(14)22-20(15)19(23)11-17(13)16/h2-3,6-8,13,17,19,22H,4-5,9-12H2,1H3/p+1/t13-,17-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.1064 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.443 g/mol  logS: -3.51161  SlogP: 2.27477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0591184  Sterimol/B1: 1.969  Sterimol/B2: 2.47527  Sterimol/B3: 4.23587
  Sterimol/B4: 9.49283  Sterimol/L: 15.9677 
 
 Surface and Volume Properties
  Accessible surface: 589.154  Positive charged surface: 429.661  Negative charged surface: 153.807  Volume: 337.375
  Hydrophobic surface: 504.678  Hydrophilic surface: 84.476
 
 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:


MMs02432513
NCID-ZINC05048144