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IBS-ZINC04321473

 MMsINC code: MMs01884654
Type: Ionized
Formula: C26H31N2O+
SMILES:   OC1(CCCC1)c1cc2c3CCCC4[NH+](CCn(c34)c2cc1)Cc1ccccc1
InChI:   InChI=1/C26H30N2O/c29-26(13-4-5-14-26)20-11-12-23-22(17-20)21-9-6-10-24-25(21)28(23)16-15-27(24)18-19-7-2-1-3-8-19/h1-3,7-8,11-12,17,24,29H,4-6,9-10,13-16,18H2/p+1/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.404 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.547 g/mol  logS: -4.79986  SlogP: 4.81877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0586843  Sterimol/B1: 2.43758  Sterimol/B2: 3.39688  Sterimol/B3: 4.94884
  Sterimol/B4: 7.86717  Sterimol/L: 19.0619 
 
 Surface and Volume Properties
  Accessible surface: 682.087  Positive charged surface: 487.92  Negative charged surface: 188.959  Volume: 406.875
  Hydrophobic surface: 630.445  Hydrophilic surface: 51.642
 
 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: 0
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Parent related molecule:


MMs01884653
IBS-ZINC04321473