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PUBCHEM-ZINC03046068

 MMsINC code: MMs02985546
Type: Ionized
Formula: C25H30N3O+
SMILES:   O=C(NCC1[NH+](CCC1)CC)c1cc(nc2c1cccc2)-c1cc(C)c(cc1)C
InChI:   InChI=1/C25H29N3O/c1-4-28-13-7-8-20(28)16-26-25(29)22-15-24(19-12-11-17(2)18(3)14-19)27-23-10-6-5-9-21(22)23/h5-6,9-12,14-15,20H,4,7-8,13,16H2,1-3H3,(H,26,29)/p+1/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.9873 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.535 g/mol  logS: -6.21566  SlogP: 3.31564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0535042  Sterimol/B1: 2.56172  Sterimol/B2: 4.92247  Sterimol/B3: 5.98727
  Sterimol/B4: 8.54377  Sterimol/L: 18.7391 
 
 Surface and Volume Properties
  Accessible surface: 716.108  Positive charged surface: 476.578  Negative charged surface: 231.452  Volume: 410.25
  Hydrophobic surface: 624.442  Hydrophilic surface: 91.666
 
 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:


MMs02985545
PUBCHEM-ZINC03046068