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NANOSIN-ZINC04256117

 MMsINC code: MMs02204535
Type: Neutral
Formula: C28H30N2O3
SMILES:   O=C1N(CCCN(C(=O)CC)c2ccc(cc2)C(C)(C)C)C(=O)c2c3c1cccc3ccc2
InChI:   InChI=1/C28H30N2O3/c1-5-24(31)29(21-15-13-20(14-16-21)28(2,3)4)17-8-18-30-26(32)22-11-6-9-19-10-7-12-23(25(19)22)27(30)33/h6-7,9-16H,5,8,17-18H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.684 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.559 g/mol  logS: -8.13353  SlogP: 5.5666  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0855548  Sterimol/B1: 2.14188  Sterimol/B2: 2.48017  Sterimol/B3: 5.66518
  Sterimol/B4: 10.9835  Sterimol/L: 18.7015 
 
 Surface and Volume Properties
  Accessible surface: 745.948  Positive charged surface: 463.03  Negative charged surface: 273.151  Volume: 444.75
  Hydrophobic surface: 591.527  Hydrophilic surface: 154.421
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.