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PUBCHEM-ZINC06257793

 MMsINC code: MMs03643455
Type: Neutral
Formula: C24H30N4O2
SMILES:   o1cc(nc1C(N)Cc1c2c([nH]c1)cccc2)C(=O)NCC1C2CC(CC1)C2(C)C
InChI:   InChI=1/C24H30N4O2/c1-24(2)16-8-7-14(18(24)10-16)11-27-22(29)21-13-30-23(28-21)19(25)9-15-12-26-20-6-4-3-5-17(15)20/h3-6,12-14,16,18-19,26H,7-11,25H2,1-2H3,(H,27,29)/t14-,16+,18+,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.289 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.53 g/mol  logS: -5.73246  SlogP: 4.29597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0404997  Sterimol/B1: 2.54286  Sterimol/B2: 5.04557  Sterimol/B3: 5.25837
  Sterimol/B4: 7.93054  Sterimol/L: 19.1039 
 
 Surface and Volume Properties
  Accessible surface: 723.855  Positive charged surface: 416.771  Negative charged surface: 232.612  Volume: 405.125
  Hydrophobic surface: 536.102  Hydrophilic surface: 187.753
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.