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IBS-ZINC02306506

 MMsINC code: MMs01828540
Type: Neutral
Formula: C25H24N4O
SMILES:   O(C(C)C)c1ccc(cc1)C(Cc1[nH]c2c(n1)cccc2)c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C25H24N4O/c1-16(2)30-18-13-11-17(12-14-18)19(25-28-22-9-5-6-10-23(22)29-25)15-24-26-20-7-3-4-8-21(20)27-24/h3-14,16,19H,15H2,1-2H3,(H,26,27)(H,28,29)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.55 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.494 g/mol  logS: -6.09958  SlogP: 5.60097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0537889  Sterimol/B1: 2.22437  Sterimol/B2: 5.25911  Sterimol/B3: 6.29481
  Sterimol/B4: 7.29333  Sterimol/L: 18.8431 
 
 Surface and Volume Properties
  Accessible surface: 688.932  Positive charged surface: 425.79  Negative charged surface: 263.141  Volume: 393.125
  Hydrophobic surface: 591.022  Hydrophilic surface: 97.91
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.