IFLAB-ZINC04315298

MMsINC code: MMs02039395

• Type: Neutral
• Formula: C₂₂H₂₆N₄O
• SMILES: O=C(Nc1cccc(C)c1C)CN1CC(CCC1)c1[nH]c2c(n1)cccc2
• InChI: InChI=1/C22H26N4O/c1-15-7-5-11-18(16(15)2)23-21(27)14-26-12-6-8-17(13-26)22-24-19-9-3-4-10-20(19)25-22/h3-5,7,9-11,17H,6,8,12-14H2,1-2H3,(H,23,27)(H,24,25)/t17-/m1/s1

Potential Energy
Epot(MMFF94)=104.759 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 362.477 g/mol
• logS: -4.62708
• SlogP: 3.99784
• Reactive groups: 0

Topological Properties

• Globularity: 0.0487973
• Sterimol/B1: 3.26127
• Sterimol/B2: 3.50172
• Sterimol/B3: 4.64052
• Sterimol/B4: 5.62163
• Sterimol/L: 20.9203

Surface and Volume Properties

• Accessible surface: 658.328
• Positive charged surface: 437.975
• Negative charged surface: 220.353
• Volume: 365.625
• Hydrophobic surface: 592.879
• Hydrophilic surface: 65.449

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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