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PUBCHEM-ZINC02861730

 MMsINC code: MMs02944499
Type: Neutral
Formula: C29H32N4O3
SMILES:   O(C)c1ccc(OC)cc1N1C(=Nc2c(cccc2)C1=O)CNC1CCN(CC1)Cc1ccccc1
InChI:   InChI=1/C29H32N4O3/c1-35-23-12-13-27(36-2)26(18-23)33-28(31-25-11-7-6-10-24(25)29(33)34)19-30-22-14-16-32(17-15-22)20-21-8-4-3-5-9-21/h3-13,18,22,30H,14-17,19-20H2,1-2H3

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Potential Energy
Epot(MMFF94)=143.907 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 484.6 g/mol  logS: -5.99519  SlogP: 4.9148  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151179  Sterimol/B1: 1.969  Sterimol/B2: 2.59308  Sterimol/B3: 7.8613
  Sterimol/B4: 13.1025  Sterimol/L: 17.9784 
 
 Surface and Volume Properties
  Accessible surface: 820.935  Positive charged surface: 582.184  Negative charged surface: 238.751  Volume: 479.375
  Hydrophobic surface: 751.702  Hydrophilic surface: 69.233
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02944500
PUBCHEM-ZINC02861730