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NCID-ZINC05048143

 MMsINC code: MMs02432512
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+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.8507 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: 0.113061  Sterimol/B1: 2.1193  Sterimol/B2: 2.63292  Sterimol/B3: 5.41199
  Sterimol/B4: 8.99175  Sterimol/L: 14.8026 
 
 Surface and Volume Properties
  Accessible surface: 586.767  Positive charged surface: 435.68  Negative charged surface: 145.702  Volume: 338.75
  Hydrophobic surface: 501.517  Hydrophilic surface: 85.25
 
 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:


MMs02432511
NCID-ZINC05048143