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PUBCHEM-ZINC06427180

 MMsINC code: MMs03726570
Type: Neutral
Formula: C25H23N4O5+
SMILES:   o1c2c(cc1C(=O)C1C(N(CCC[n+]3cc[nH]c3)C(=O)C1=O)c1cccnc1)cccc
2OC
InChI:   InChI=1/C25H22N4O5/c1-33-18-7-2-5-16-13-19(34-24(16)18)22(30)20-21(17-6-3-8-26-14-17)29(25(32)23(20)31)11-4-10-28-12-9-27-15-28/h2-3,5-9,12-15,20-21H,4,10-11H2,1H3/p+1/t20-,21+/m0/s1

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Potential Energy
Epot(MMFF94)=107.826 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 459.482 g/mol  logS: -4.62138  SlogP: 2.8557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0848735  Sterimol/B1: 2.30978  Sterimol/B2: 2.72952  Sterimol/B3: 6.89698
  Sterimol/B4: 7.46492  Sterimol/L: 19.6996 
 
 Surface and Volume Properties
  Accessible surface: 727.632  Positive charged surface: 517.24  Negative charged surface: 204.709  Volume: 421.125
  Hydrophobic surface: 507.333  Hydrophilic surface: 220.299
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 2
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03726571
PUBCHEM-ZINC06427180