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PUBCHEM-ZINC05139452

 MMsINC code: MMs03211437
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.7262 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: 0.0455843  Sterimol/B1: 2.0174  Sterimol/B2: 5.21038  Sterimol/B3: 5.94616
  Sterimol/B4: 9.65863  Sterimol/L: 19.2943 
 
 Surface and Volume Properties
  Accessible surface: 776.422  Positive charged surface: 534.251  Negative charged surface: 242.171  Volume: 437.625
  Hydrophobic surface: 637.764  Hydrophilic surface: 138.658
 
 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:


MMs03211436
PUBCHEM-ZINC05139452