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ANALYTICONDISCOVERY-ZINC04270981

 MMsINC code: MMs00035223
Type: Neutral
Formula: C29H25N3O3
SMILES:   O=C1N2C(C3CC(CN(C3)C(=O)c3cc4c(cc3)cccc4)C2)=CC=C1NC(=O)c1cc
ccc1
InChI:   InChI=1/C29H25N3O3/c33-27(21-7-2-1-3-8-21)30-25-12-13-26-24-14-19(17-32(26)29(25)35)16-31(18-24)28(34)23-11-10-20-6-4-5-9-22(20)15-23/h1-13,15,19,24H,14,16-18H2,(H,30,33)/t19-,24+/m0/s1

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Potential Energy
Epot(MMFF94)=172.957 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 463.537 g/mol  logS: -6.93379  SlogP: 3.9717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121295  Sterimol/B1: 3.9806  Sterimol/B2: 4.68  Sterimol/B3: 4.88028
  Sterimol/B4: 8.74464  Sterimol/L: 17.4306 
 
 Surface and Volume Properties
  Accessible surface: 722.071  Positive charged surface: 424.139  Negative charged surface: 286.96  Volume: 435.5
  Hydrophobic surface: 642.344  Hydrophilic surface: 79.727
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.