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PUBCHEM-ZINC05793016

 MMsINC code: MMs03388277
Type: Neutral
Formula: C21H27N6O3+
SMILES:   O=C1N(CC(=O)N)C(=O)N(c2[nH]c3[n+](c12)CCCN3c1ccc(cc1)CCCC)C
InChI:   InChI=1/C21H26N6O3/c1-3-4-6-14-7-9-15(10-8-14)25-11-5-12-26-17-18(23-20(25)26)24(2)21(30)27(19(17)29)13-16(22)28/h7-10H,3-6,11-13H2,1-2H3,(H2,22,28)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.6234 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.486 g/mol  logS: -5.6657  SlogP: 1.95027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0389126  Sterimol/B1: 2.55802  Sterimol/B2: 3.37913  Sterimol/B3: 3.91536
  Sterimol/B4: 9.25789  Sterimol/L: 19.903 
 
 Surface and Volume Properties
  Accessible surface: 699.969  Positive charged surface: 527.46  Negative charged surface: 172.509  Volume: 392.125
  Hydrophobic surface: 478.044  Hydrophilic surface: 221.925
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.