ANALYTICONDISCOVERY-ZINC05433762

MMsINC code: MMs00037587

• Type: Neutral
• Formula: C₂₄H₃₂N₄O₃
• SMILES: O1C2C(OCC2NCC2CCCCC2)C(Nc2nc(ccn2)-c2ccc(OC)cc2)C1
• InChI: InChI=1/C24H32N4O3/c1-29-18-9-7-17(8-10-18)19-11-12-25-24(27-19)28-21-15-31-22-20(14-30-23(21)22)26-13-16-5-3-2-4-6-16/h7-12,16,20-23,26H,2-6,13-15H2,1H3,(H,25,27,28)/t20-,21-,22+,23+/m0/s1

Potential Energy
Epot(MMFF94)=94.16 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 424.545 g/mol
• logS: -5.65577
• SlogP: 3.2688
• Reactive groups: 0

Topological Properties

• Globularity: 0.018681
• Sterimol/B1: 2.74227
• Sterimol/B2: 3.4513
• Sterimol/B3: 3.73216
• Sterimol/B4: 7.75241
• Sterimol/L: 24.4699

Surface and Volume Properties

• Accessible surface: 760.606
• Positive charged surface: 593.995
• Negative charged surface: 161.075
• Volume: 419.5
• Hydrophobic surface: 668.066
• Hydrophilic surface: 92.54

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 6
• 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