ASINEX-ZINC01350331

MMsINC code: MMs00242727

• Type: Neutral
• Formula: C₂₄H₃₀N₄O
• SMILES: O=C(Nc1ccc(cc1)C(C)C)N1CC(CCC1)c1[nH]c2cc(C)c(cc2n1)C
• InChI: InChI=1/C24H30N4O/c1-15(2)18-7-9-20(10-8-18)25-24(29)28-11-5-6-19(14-28)23-26-21-12-16(3)17(4)13-22(21)27-23/h7-10,12-13,15,19H,5-6,11,14H2,1-4H3,(H,25,29)(H,26,27)/t19-/m0/s1

Potential Energy
Epot(MMFF94)=76.1112 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 390.531 g/mol
• logS: -6.28223
• SlogP: 5.71464
• Reactive groups: 0

Topological Properties

• Globularity: 0.0442372
• Sterimol/B1: 2.47409
• Sterimol/B2: 3.15776
• Sterimol/B3: 5.5806
• Sterimol/B4: 7.49934
• Sterimol/L: 20.9481

Surface and Volume Properties

• Accessible surface: 719.82
• Positive charged surface: 484.563
• Negative charged surface: 235.257
• Volume: 401.625
• Hydrophobic surface: 606.995
• Hydrophilic surface: 112.825

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• 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: 1
• Oprea's lead like rule: 1