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AURORAFEINCHEMIE-ZINC01323233

MMsINC code: MMs00448376

Type: Ionized
Formula: C26H32N3O2+
SMILES:   O=C1N2C(C3CC(C2)C[NH+](C3)CC(O)Cn2c3CCCCc3c3c2cccc3)=CC=C1
InChI:   InChI=1/C26H31N3O2/c30-20(17-28-24-8-3-1-6-21(24)22-7-2-4-9-25(22)28)16-27-13-18-12-19(15-27)23-10-5-11-26(31)29(23)14-18/h1,3,5-6,8,10-11,18-20,30H,2,4,7,9,12-17H2/p+1/t18-,19+,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=66.0076 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.561 g/mol  logS: -3.95343  SlogP: 1.96424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16318  Sterimol/B1: 2.50475  Sterimol/B2: 3.32653  Sterimol/B3: 6.03266
  Sterimol/B4: 8.87568  Sterimol/L: 15.3904 
 
 Surface and Volume Properties
  Accessible surface: 675.777  Positive charged surface: 498.586  Negative charged surface: 172.564  Volume: 423
  Hydrophobic surface: 614.49  Hydrophilic surface: 61.287
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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MMs00448375
AURORAFEINCHEMIE-ZINC01323233