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CHEMBLOCK-ZINC04045592

 MMsINC code: MMs00541888
Type: Neutral
Formula: C24H36N4O3
SMILES:   OCCN1CCN(CC1)c1cc(NC(C)C23CC4CC(C2)CC(C3)C4)c([N+](=O)[O-])c
c1
InChI:   InChI=1/C24H36N4O3/c1-17(24-14-18-10-19(15-24)12-20(11-18)16-24)25-22-13-21(2-3-23(22)28(30)31)27-6-4-26(5-7-27)8-9-29/h2-3,13,17-20,25,29H,4-12,14-16H2,1H3/t17-,18-,19+,20-,24-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=207.602 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.577 g/mol  logS: -5.7881  SlogP: 3.7259  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0722743  Sterimol/B1: 2.22428  Sterimol/B2: 4.12701  Sterimol/B3: 5.9674
  Sterimol/B4: 7.74246  Sterimol/L: 17.758 
 
 Surface and Volume Properties
  Accessible surface: 684.659  Positive charged surface: 505.168  Negative charged surface: 179.49  Volume: 416.125
  Hydrophobic surface: 534.701  Hydrophilic surface: 149.958
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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: 1
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Ions/Tautomers related molecules


MMs00541889
CHEMBLOCK-ZINC04045592