CHEMDIV-ZINC00248131

MMsINC code: MMs00845965

• Type: Neutral
• Formula: C₂₀H₃₁N₃O₂
• SMILES: O=C(NC(C(C)C)C(=O)NCc1cccnc1)C1CCC(CC1)CC
• InChI: InChI=1/C20H31N3O2/c1-4-15-7-9-17(10-8-15)19(24)23-18(14(2)3)20(25)22-13-16-6-5-11-21-12-16/h5-6,11-12,14-15,17-18H,4,7-10,13H2,1-3H3,(H,22,25)(H,23,24)/t15-,17-,18-/m1/s1

Potential Energy
Epot(MMFF94)=58.895 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 345.487 g/mol
• logS: -4.06115
• SlogP: 3.3214
• Reactive groups: 0

Topological Properties

• Globularity: 0.0636893
• Sterimol/B1: 2.74356
• Sterimol/B2: 3.65008
• Sterimol/B3: 4.9316
• Sterimol/B4: 5.4399
• Sterimol/L: 20.6812

Surface and Volume Properties

• Accessible surface: 642.561
• Positive charged surface: 471.504
• Negative charged surface: 171.058
• Volume: 360
• Hydrophobic surface: 500.836
• Hydrophilic surface: 141.725

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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: 0
• Oprea's lead like rule: 1