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ANALYTICONDISCOVERY-ZINC05398994

 MMsINC code: MMs00036275
Type: Neutral
Formula: C25H29N5O4
SMILES:   O1C2C(OCC2n2nnc(c2)CN(Cc2ccccc2)C)C(NC(=O)c2ccc(OC)cc2)C1
InChI:   InChI=1/C25H29N5O4/c1-29(12-17-6-4-3-5-7-17)13-19-14-30(28-27-19)22-16-34-23-21(15-33-24(22)23)26-25(31)18-8-10-20(32-2)11-9-18/h3-11,14,21-24H,12-13,15-16H2,1-2H3,(H,26,31)/t21-,22-,23+,24+/m0/s1

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Potential Energy
Epot(MMFF94)=137.278 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 463.538 g/mol  logS: -3.60127  SlogP: 2.6843  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.037096  Sterimol/B1: 3.39375  Sterimol/B2: 4.79206  Sterimol/B3: 5.8174
  Sterimol/B4: 5.93876  Sterimol/L: 23.2613 
 
 Surface and Volume Properties
  Accessible surface: 786.459  Positive charged surface: 532.686  Negative charged surface: 253.774  Volume: 441
  Hydrophobic surface: 643.398  Hydrophilic surface: 143.061
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs00036276
ANALYTICONDISCOVERY-ZINC05398994