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NCID-ZINC05411752

 MMsINC code: MMs02460347
Type: Neutral
Formula: C27H33N3O3
SMILES:   Oc1cc2C3N(CC(CC)C(C3)CC3NCCc4c3[nH]c3c4cc(O)cc3)CCc2cc1O
InChI:   InChI=1/C27H33N3O3/c1-2-15-14-30-8-6-16-11-25(32)26(33)13-20(16)24(30)10-17(15)9-23-27-19(5-7-28-23)21-12-18(31)3-4-22(21)29-27/h3-4,11-13,15,17,23-24,28-29,31-33H,2,5-10,14H2,1H3/t15-,17+,23-,24+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.627 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 447.579 g/mol  logS: -4.06335  SlogP: 4.69804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126047  Sterimol/B1: 2.19691  Sterimol/B2: 3.81698  Sterimol/B3: 6.09327
  Sterimol/B4: 10.6638  Sterimol/L: 18.5843 
 
 Surface and Volume Properties
  Accessible surface: 723.053  Positive charged surface: 523.273  Negative charged surface: 194.115  Volume: 434.75
  Hydrophobic surface: 520.644  Hydrophilic surface: 202.409
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs02460348
NCID-ZINC05411752