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PUBCHEM-ZINC05892616

 MMsINC code: MMs03432441
Type: Neutral
Formula: C23H32N5O2+
SMILES:   O=C1N(CCC(C)C)C(=O)N(c2[nH]c3[n+](c12)CC(CN3c1ccc(cc1)CC)C)C
InChI:   InChI=1/C23H31N5O2/c1-6-17-7-9-18(10-8-17)27-13-16(4)14-28-19-20(24-22(27)28)25(5)23(30)26(21(19)29)12-11-15(2)3/h7-10,15-16H,6,11-14H2,1-5H3/p+1/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.0366 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.542 g/mol  logS: -6.11789  SlogP: 3.97687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0527502  Sterimol/B1: 2.20261  Sterimol/B2: 3.55623  Sterimol/B3: 3.75164
  Sterimol/B4: 10.0618  Sterimol/L: 19.3175 
 
 Surface and Volume Properties
  Accessible surface: 722.01  Positive charged surface: 541.169  Negative charged surface: 180.842  Volume: 416
  Hydrophobic surface: 552.757  Hydrophilic surface: 169.253
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 4
  Chiral centers: 1
 
 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.