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NCID-ZINC01565667

MMsINC code: MMs02227162

Type: Neutral
Formula: C30H29N3O5
SMILES:   O(c1c2c(nccc2)c(NCCCCCN2C(=O)c3c(cccc3)C2=O)cc1OC)c1ccc(OC)c
c1
InChI:   InChI=1/C30H29N3O5/c1-36-20-12-14-21(15-13-20)38-28-24-11-8-17-32-27(24)25(19-26(28)37-2)31-16-6-3-7-18-33-29(34)22-9-4-5-10-23(22)30(33)35/h4-5,8-15,17,19,31H,3,6-7,16,18H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=141.9 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 511.578 g/mol  logS: -6.60285  SlogP: 5.9227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0617722  Sterimol/B1: 2.12804  Sterimol/B2: 2.2004  Sterimol/B3: 7.8896
  Sterimol/B4: 9.052  Sterimol/L: 24.7311 
 
 Surface and Volume Properties
  Accessible surface: 864.528  Positive charged surface: 598.716  Negative charged surface: 263.104  Volume: 489
  Hydrophobic surface: 740.973  Hydrophilic surface: 123.555
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.