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PUBCHEM-ZINC05976887

 MMsINC code: MMs03472310
Type: Ionized
Formula: C21H32N3O2+
SMILES:   O(C)c1cc2c3c([nH]c2cc1)C(N(CC3)C(=O)CC(C)C)C([NH3+])C(C)C
InChI:   InChI=1/C21H31N3O2/c1-12(2)10-18(25)24-9-8-15-16-11-14(26-5)6-7-17(16)23-20(15)21(24)19(22)13(3)4/h6-7,11-13,19,21,23H,8-10,22H2,1-5H3/p+1/t19-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.1058 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.506 g/mol  logS: -3.73938  SlogP: 3.01037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0955322  Sterimol/B1: 3.95208  Sterimol/B2: 4.22094  Sterimol/B3: 4.63474
  Sterimol/B4: 6.51935  Sterimol/L: 18.0224 
 
 Surface and Volume Properties
  Accessible surface: 638.153  Positive charged surface: 486.036  Negative charged surface: 147.19  Volume: 378.75
  Hydrophobic surface: 488.409  Hydrophilic surface: 149.744
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs03472309
PUBCHEM-ZINC05976887