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PUBCHEM-ZINC02303877

 MMsINC code: MMs02885101
Type: Ionized
Formula: C26H40N3O+
SMILES:   OC1(CCC)C(C)C([NH2+]C(C1C)c1ccc(N(C)C)cc1)c1ccc(N(C)C)cc1
InChI:   InChI=1/C26H39N3O/c1-8-17-26(30)18(2)24(20-9-13-22(14-10-20)28(4)5)27-25(19(26)3)21-11-15-23(16-12-21)29(6)7/h9-16,18-19,24-25,27,30H,8,17H2,1-7H3/p+1/t18-,19+,24-,25-,26+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.355 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.626 g/mol  logS: -4.52129  SlogP: 4.1724  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150276  Sterimol/B1: 2.06394  Sterimol/B2: 2.44893  Sterimol/B3: 6.83451
  Sterimol/B4: 12.1746  Sterimol/L: 18.1805 
 
 Surface and Volume Properties
  Accessible surface: 736.968  Positive charged surface: 587.557  Negative charged surface: 149.411  Volume: 454
  Hydrophobic surface: 652.051  Hydrophilic surface: 84.917
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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: 1
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Parent related molecule:


MMs02885100
PUBCHEM-ZINC02303877