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CHEMBLOCK-ZINC04045590

 MMsINC code: MMs00541886
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-/m0/s1

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Potential Energy
Epot(MMFF94)=207.514 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: 0.078769  Sterimol/B1: 1.969  Sterimol/B2: 5.18115  Sterimol/B3: 6.29387
  Sterimol/B4: 6.58668  Sterimol/L: 17.4188 
 
 Surface and Volume Properties
  Accessible surface: 691.424  Positive charged surface: 514.376  Negative charged surface: 177.049  Volume: 416.25
  Hydrophobic surface: 538.768  Hydrophilic surface: 152.656
 
 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


MMs00541887
CHEMBLOCK-ZINC04045590