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PUBCHEM-ZINC04635359

 MMsINC code: MMs03143905
Type: Ionized
Formula: C21H33N3O+2
SMILES:   OC(C[NH+]1C2CCCc3c2n(CC1)c1c3cc(cc1)C)C[NH2+]C(C)C
InChI:   InChI=1/C21H31N3O/c1-14(2)22-12-16(25)13-23-9-10-24-19-8-7-15(3)11-18(19)17-5-4-6-20(23)21(17)24/h7-8,11,14,16,20,22,25H,4-6,9-10,12-13H2,1-3H3/p+2/t16-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.1792 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.515 g/mol  logS: -2.97337  SlogP: 0.92019  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0402819  Sterimol/B1: 2.59149  Sterimol/B2: 4.23977  Sterimol/B3: 4.80543
  Sterimol/B4: 5.91441  Sterimol/L: 19.9306 
 
 Surface and Volume Properties
  Accessible surface: 648.585  Positive charged surface: 494.073  Negative charged surface: 148.943  Volume: 368.875
  Hydrophobic surface: 547.176  Hydrophilic surface: 101.409
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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:


MMs03143904
PUBCHEM-ZINC04635359