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NANOSIN-ZINC04420936

 MMsINC code: MMs02206612
Type: Ionized
Formula: C35H38N3O+
SMILES:   OC(CN1CC[NH+](CC1)Cc1ccccc1)Cn1c2c(cc(cc2)C)c(c1-c1ccccc1)-c
1ccccc1
InChI:   InChI=1/C35H37N3O/c1-27-17-18-33-32(23-27)34(29-13-7-3-8-14-29)35(30-15-9-4-10-16-30)38(33)26-31(39)25-37-21-19-36(20-22-37)24-28-11-5-2-6-12-28/h2-18,23,31,39H,19-22,24-26H2,1H3/p+1/t31-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.819 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 516.709 g/mol  logS: -8.34986  SlogP: 5.57812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139964  Sterimol/B1: 2.44177  Sterimol/B2: 3.78325  Sterimol/B3: 7.04012
  Sterimol/B4: 10.4307  Sterimol/L: 19.3758 
 
 Surface and Volume Properties
  Accessible surface: 872.85  Positive charged surface: 581.482  Negative charged surface: 286.718  Volume: 550.25
  Hydrophobic surface: 825.963  Hydrophilic surface: 46.887
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Parent related molecule:


MMs02206611
NANOSIN-ZINC04420936