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PUBCHEM-ZINC00598773

 MMsINC code: MMs02711410
Type: Neutral
Formula: C30H31N3O3
SMILES:   O(CC(O)CN1CCN(CC1)C(=O)C(c1ccccc1)c1ccccc1)c1c2c(nccc2)ccc1
InChI:   InChI=1/C30H31N3O3/c34-25(22-36-28-15-7-14-27-26(28)13-8-16-31-27)21-32-17-19-33(20-18-32)30(35)29(23-9-3-1-4-10-23)24-11-5-2-6-12-24/h1-16,25,29,34H,17-22H2/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=178.421 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 481.596 g/mol  logS: -5.4064  SlogP: 3.9508  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0392032  Sterimol/B1: 2.52337  Sterimol/B2: 3.47794  Sterimol/B3: 4.41399
  Sterimol/B4: 8.9172  Sterimol/L: 23.0739 
 
 Surface and Volume Properties
  Accessible surface: 810.785  Positive charged surface: 534.4  Negative charged surface: 270.697  Volume: 477.25
  Hydrophobic surface: 729.155  Hydrophilic surface: 81.63
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02711411
PUBCHEM-ZINC00598773