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IBS-ZINC02314281

 MMsINC code: MMs01830207
Type: Neutral
Formula: C26H30N4O3
SMILES:   O1c2cc(ccc2OC1)CN1CCN(CC1)CC(=O)N1CCc2[nH]c3c(cc(cc3)C)c2C1
InChI:   InChI=1/C26H30N4O3/c1-18-2-4-22-20(12-18)21-15-30(7-6-23(21)27-22)26(31)16-29-10-8-28(9-11-29)14-19-3-5-24-25(13-19)33-17-32-24/h2-5,12-13,27H,6-11,14-17H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.994 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 446.551 g/mol  logS: -4.19325  SlogP: 3.44029  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0404975  Sterimol/B1: 2.12319  Sterimol/B2: 3.55933  Sterimol/B3: 4.81792
  Sterimol/B4: 8.39735  Sterimol/L: 22.6367 
 
 Surface and Volume Properties
  Accessible surface: 753.42  Positive charged surface: 557.344  Negative charged surface: 190.448  Volume: 432.625
  Hydrophobic surface: 630.065  Hydrophilic surface: 123.355
 
 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


MMs01830208
IBS-ZINC02314281