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PUBCHEM-ZINC05138202

 MMsINC code: MMs03210200
Type: Ionized
Formula: C25H30N3O2+
SMILES:   O(CC(O)C[NH2+]C(Cc1ccc(N)cc1)(C)C)c1c2c3c([nH]c2ccc1)cccc3
InChI:   InChI=1/C25H29N3O2/c1-25(2,14-17-10-12-18(26)13-11-17)27-15-19(29)16-30-23-9-5-8-22-24(23)20-6-3-4-7-21(20)28-22/h3-13,19,27-29H,14-16,26H2,1-2H3/p+1/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.2635 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.534 g/mol  logS: -5.31652  SlogP: 3.22767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0342569  Sterimol/B1: 2.29132  Sterimol/B2: 4.94085  Sterimol/B3: 5.59728
  Sterimol/B4: 6.87109  Sterimol/L: 21.6634 
 
 Surface and Volume Properties
  Accessible surface: 717.761  Positive charged surface: 465.919  Negative charged surface: 240.318  Volume: 416.875
  Hydrophobic surface: 562.596  Hydrophilic surface: 155.165
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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:


MMs03210199
PUBCHEM-ZINC05138202