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PUBCHEM-ZINC05866514

 MMsINC code: MMs03423808
Type: Neutral
Formula: C23H32N5O2+
SMILES:   O=C1NC(=O)N(C=2NC(=[N+]3CCC(CC3)Cc3ccccc3)N(C1=2)CCCCC)C
InChI:   InChI=1/C23H31N5O2/c1-3-4-8-13-28-19-20(26(2)23(30)25-21(19)29)24-22(28)27-14-11-18(12-15-27)16-17-9-6-5-7-10-17/h5-7,9-10,18H,3-4,8,11-16H2,1-2H3,(H,25,29,30)/p+1

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Potential Energy
Epot(MMFF94)=41.8878 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.542 g/mol  logS: -5.07935  SlogP: 2.45367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0797929  Sterimol/B1: 2.04411  Sterimol/B2: 2.90542  Sterimol/B3: 4.84935
  Sterimol/B4: 12.7021  Sterimol/L: 16.8337 
 
 Surface and Volume Properties
  Accessible surface: 710.283  Positive charged surface: 522.853  Negative charged surface: 187.43  Volume: 409.25
  Hydrophobic surface: 553.156  Hydrophilic surface: 157.127
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 3
  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.