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ANALYTICONDISCOVERY-ZINC08299650

 MMsINC code: MMs00041050
Type: Neutral
Formula: C25H21N5O4
SMILES:   Oc1ccc(cc1)\C=C\c1cc2c(NC(=O)C3N(CCC3NC(=O)c3nccnc3)C2=O)cc1
InChI:   InChI=1/C25H21N5O4/c31-17-6-3-15(4-7-17)1-2-16-5-8-19-18(13-16)25(34)30-12-9-20(22(30)24(33)28-19)29-23(32)21-14-26-10-11-27-21/h1-8,10-11,13-14,20,22,31H,9,12H2,(H,28,33)(H,29,32)/b2-1+/t20-,22-/m0/s1

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Potential Energy
Epot(MMFF94)=165.629 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 455.474 g/mol  logS: -4.2159  SlogP: 2.3178  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0645486  Sterimol/B1: 4.04533  Sterimol/B2: 4.83887  Sterimol/B3: 4.93928
  Sterimol/B4: 6.93744  Sterimol/L: 22.1503 
 
 Surface and Volume Properties
  Accessible surface: 739.078  Positive charged surface: 473.289  Negative charged surface: 265.788  Volume: 413.25
  Hydrophobic surface: 524.126  Hydrophilic surface: 214.952
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.