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PUBCHEM-ZINC06233962

 MMsINC code: MMs03627492
Type: Neutral
Formula: C24H29N4O4+
SMILES:   O(CC)c1c(OCC)cc(cc1OCC)C(=O)NNC(=C)c1ccc(-[n+]2cc[nH]c2)cc1
InChI:   InChI=1/C24H28N4O4/c1-5-30-21-14-19(15-22(31-6-2)23(21)32-7-3)24(29)27-26-17(4)18-8-10-20(11-9-18)28-13-12-25-16-28/h8-16,26H,4-7H2,1-3H3,(H,27,29)/p+1

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Potential Energy
Epot(MMFF94)=159.857 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 437.52 g/mol  logS: -4.98845  SlogP: 3.3928  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0082249  Sterimol/B1: 2.46748  Sterimol/B2: 2.50705  Sterimol/B3: 3.33514
  Sterimol/B4: 11.6049  Sterimol/L: 22.6846 
 
 Surface and Volume Properties
  Accessible surface: 790.047  Positive charged surface: 558.415  Negative charged surface: 231.632  Volume: 431.25
  Hydrophobic surface: 508.64  Hydrophilic surface: 281.407
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 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: no related molecules available.