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PUBCHEM-ZINC05736742

 MMsINC code: MMs03366392
Type: Neutral
Formula: C19H26N5O2+
SMILES:   O=C1NC(=O)N(c2[nH]c([n+](c12)CCCc1ccccc1)NCCCC)C
InChI:   InChI=1/C19H25N5O2/c1-3-4-12-20-18-21-16-15(17(25)22-19(26)23(16)2)24(18)13-8-11-14-9-6-5-7-10-14/h5-7,9-10H,3-4,8,11-13H2,1-2H3,(H2,20,21,22,25,26)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-9.01946 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.45 g/mol  logS: -4.24347  SlogP: 2.71297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0936488  Sterimol/B1: 1.98249  Sterimol/B2: 3.64265  Sterimol/B3: 3.79337
  Sterimol/B4: 12.7284  Sterimol/L: 15.104 
 
 Surface and Volume Properties
  Accessible surface: 657.941  Positive charged surface: 476.276  Negative charged surface: 181.665  Volume: 354.625
  Hydrophobic surface: 478.828  Hydrophilic surface: 179.113
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.