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CHEMBLOCK-ZINC04188197

 MMsINC code: MMs00546044
Type: Ionized
Formula: C24H29N2O4+
SMILES:   O(CC)c1cc(ccc1O)C1[NH2+]Cc2cc(OCC)c(OCC)cc2-n2c1ccc2
InChI:   InChI=1/C24H28N2O4/c1-4-28-21-12-16(9-10-20(21)27)24-18-8-7-11-26(18)19-14-23(30-6-3)22(29-5-2)13-17(19)15-25-24/h7-14,24-25,27H,4-6,15H2,1-3H3/p+1/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.9437 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.506 g/mol  logS: -4.07612  SlogP: 3.9073  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.237933  Sterimol/B1: 2.32155  Sterimol/B2: 4.777  Sterimol/B3: 6.56454
  Sterimol/B4: 9.41417  Sterimol/L: 17.049 
 
 Surface and Volume Properties
  Accessible surface: 737.422  Positive charged surface: 526.566  Negative charged surface: 210.855  Volume: 410.375
  Hydrophobic surface: 565.978  Hydrophilic surface: 171.444
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 1
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Parent related molecule:


MMs00546043
CHEMBLOCK-ZINC04188197