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TIMTEC-ZINC00718292

 MMsINC code: MMs03946411
Type: Neutral
Formula: C23H22N5O3+
SMILES:   O=C1N(C)C(=O)N(c2[nH]c3[n+](c12)cc(n3CC(O)c1ccccc1)-c1ccccc1
)C
InChI:   InChI=1/C23H21N5O3/c1-25-20-19(21(30)26(2)23(25)31)28-13-17(15-9-5-3-6-10-15)27(22(28)24-20)14-18(29)16-11-7-4-8-12-16/h3-13,18,29H,14H2,1-2H3/p+1/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.054 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.461 g/mol  logS: -5.31137  SlogP: 2.9592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.033601  Sterimol/B1: 2.8243  Sterimol/B2: 3.58512  Sterimol/B3: 3.72072
  Sterimol/B4: 10.1344  Sterimol/L: 16.9065 
 
 Surface and Volume Properties
  Accessible surface: 661.635  Positive charged surface: 447.418  Negative charged surface: 214.216  Volume: 389.25
  Hydrophobic surface: 508.387  Hydrophilic surface: 153.248
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.