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IBS-ZINC02254981

 MMsINC code: MMs01816155
Type: Neutral
Formula: C25H31N3O3
SMILES:   O(C)c1cc(ccc1OC)-c1nc2c(cccc2)c(c1)C(=O)NCCCN(CC)CC
InChI:   InChI=1/C25H31N3O3/c1-5-28(6-2)15-9-14-26-25(29)20-17-22(27-21-11-8-7-10-19(20)21)18-12-13-23(30-3)24(16-18)31-4/h7-8,10-13,16-17H,5-6,9,14-15H2,1-4H3,(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.573 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.541 g/mol  logS: -5.36957  SlogP: 4.3807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0257618  Sterimol/B1: 2.22388  Sterimol/B2: 5.17389  Sterimol/B3: 7.86315
  Sterimol/B4: 8.32659  Sterimol/L: 19.7653 
 
 Surface and Volume Properties
  Accessible surface: 770.29  Positive charged surface: 556.68  Negative charged surface: 203.31  Volume: 428.125
  Hydrophobic surface: 655.286  Hydrophilic surface: 115.004
 
 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: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01816156
IBS-ZINC02254981