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PUBCHEM-ZINC05695231

 MMsINC code: MMs03351310
Type: Neutral
Formula: C21H28N5O2+
SMILES:   O=C1N(CCC(C)C)C(=O)N(c2[nH]c3[n+](c12)CCN3c1ccc(cc1)CC)C
InChI:   InChI=1/C21H27N5O2/c1-5-15-6-8-16(9-7-15)24-12-13-25-17-18(22-20(24)25)23(4)21(28)26(19(17)27)11-10-14(2)3/h6-9,14H,5,10-13H2,1-4H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.7733 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.488 g/mol  logS: -5.71435  SlogP: 3.34077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0278333  Sterimol/B1: 2.42399  Sterimol/B2: 4.23486  Sterimol/B3: 4.72294
  Sterimol/B4: 5.4769  Sterimol/L: 20.9217 
 
 Surface and Volume Properties
  Accessible surface: 675.104  Positive charged surface: 501.106  Negative charged surface: 173.997  Volume: 379.125
  Hydrophobic surface: 504.549  Hydrophilic surface: 170.555
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 4
  Chiral centers: 0
 
 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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Ions/Tautomers related molecules: no related molecules available.