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ANALYTICONDISCOVERY-ZINC05434013

 MMsINC code: MMs00037910
Type: Neutral
Formula: C25H34N4O4
SMILES:   O1C2C(OCC2OC(=O)Nc2ccc(cc2)C(C)(C)C)C(Nc2nc(ccn2)C(C)(C)C)C1
InChI:   InChI=1/C25H34N4O4/c1-24(2,3)15-7-9-16(10-8-15)27-23(30)33-18-14-32-20-17(13-31-21(18)20)28-22-26-12-11-19(29-22)25(4,5)6/h7-12,17-18,20-21H,13-14H2,1-6H3,(H,27,30)(H,26,28,29)/t17-,18+,20+,21+/m0/s1

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Potential Energy
Epot(MMFF94)=117.227 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 454.571 g/mol  logS: -6.28043  SlogP: 4.267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0233594  Sterimol/B1: 2.02482  Sterimol/B2: 4.2937  Sterimol/B3: 4.4033
  Sterimol/B4: 5.15152  Sterimol/L: 24.7435 
 
 Surface and Volume Properties
  Accessible surface: 795.98  Positive charged surface: 591.236  Negative charged surface: 204.744  Volume: 451.375
  Hydrophobic surface: 582.715  Hydrophilic surface: 213.265
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 1
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Ions/Tautomers related molecules: no related molecules available.