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ENAMINE-ZINC07191820

 MMsINC code: MMs01724282
Type: Neutral
Formula: C24H23N5O2
SMILES:   O=C(NNC(=O)c1n[nH]c(c1)-c1ccccc1)c1cc2c3CC(CCc3[nH]c2cc1)C
InChI:   InChI=1/C24H23N5O2/c1-14-7-9-19-17(11-14)18-12-16(8-10-20(18)25-19)23(30)28-29-24(31)22-13-21(26-27-22)15-5-3-2-4-6-15/h2-6,8,10,12-14,25H,7,9,11H2,1H3,(H,26,27)(H,28,30)(H,29,31)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.789 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.481 g/mol  logS: -6.46147  SlogP: 3.75754  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00388708  Sterimol/B1: 2.25287  Sterimol/B2: 2.80653  Sterimol/B3: 3.10167
  Sterimol/B4: 7.83456  Sterimol/L: 24.172 
 
 Surface and Volume Properties
  Accessible surface: 710.072  Positive charged surface: 428.39  Negative charged surface: 276.233  Volume: 394.375
  Hydrophobic surface: 499.005  Hydrophilic surface: 211.067
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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.