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PUBCHEM-ZINC05139450

 MMsINC code: MMs03211435
Type: Ionized
Formula: C25H35N2O2+
SMILES:   O(CC(O)C[NH2+]C(C)(C)C)c1ccccc1C#Cc1ccc(N(CC)CC)cc1
InChI:   InChI=1/C25H34N2O2/c1-6-27(7-2)22-16-13-20(14-17-22)12-15-21-10-8-9-11-24(21)29-19-23(28)18-26-25(3,4)5/h8-11,13-14,16-17,23,26,28H,6-7,18-19H2,1-5H3/p+1/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.7765 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.567 g/mol  logS: -5.20843  SlogP: 3.03421  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0305886  Sterimol/B1: 2.50051  Sterimol/B2: 4.66657  Sterimol/B3: 5.55027
  Sterimol/B4: 9.20118  Sterimol/L: 19.9015 
 
 Surface and Volume Properties
  Accessible surface: 782.845  Positive charged surface: 535.136  Negative charged surface: 247.708  Volume: 437.5
  Hydrophobic surface: 638.941  Hydrophilic surface: 143.904
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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: 1
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Parent related molecule:


MMs03211434
PUBCHEM-ZINC05139450