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ANALYTICONDISCOVERY-ZINC08300389

 MMsINC code: MMs00041653
Type: Neutral
Formula: C24H24N6O4
SMILES:   O(C)c1ccc(NC(=O)N2CC3C=4N(CC(C3)C2)C(=O)C=CC=4NC(=O)c2cncnc2
)cc1
InChI:   InChI=1/C24H24N6O4/c1-34-19-4-2-18(3-5-19)27-24(33)29-11-15-8-16(13-29)22-20(6-7-21(31)30(22)12-15)28-23(32)17-9-25-14-26-10-17/h2-7,9-10,14-16H,8,11-13H2,1H3,(H,27,33)(H,28,32)/t15-,16+/m0/s1

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Potential Energy
Epot(MMFF94)=124.554 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 460.494 g/mol  logS: -3.90633  SlogP: 2.0088  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162159  Sterimol/B1: 4.20401  Sterimol/B2: 4.74525  Sterimol/B3: 5.20146
  Sterimol/B4: 8.29757  Sterimol/L: 18.0419 
 
 Surface and Volume Properties
  Accessible surface: 698.33  Positive charged surface: 496.899  Negative charged surface: 201.431  Volume: 415.5
  Hydrophobic surface: 534.602  Hydrophilic surface: 163.728
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.