CHEMDIV-ZINC03895904

MMsINC code: MMs00917666

• Type: Neutral
• Formula: C₂₀H₃₁N₃O₂
• SMILES: O=C(NC(C(CC)C)C(=O)NCc1cccnc1)C1CCC(CC1)C
• InChI: InChI=1/C20H31N3O2/c1-4-15(3)18(20(25)22-13-16-6-5-11-21-12-16)23-19(24)17-9-7-14(2)8-10-17/h5-6,11-12,14-15,17-18H,4,7-10,13H2,1-3H3,(H,22,25)(H,23,24)/t14-,15-,17+,18+/m0/s1

Potential Energy
Epot(MMFF94)=66.4861 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: 0.11969
• Sterimol/B1: 2.11997
• Sterimol/B2: 2.19568
• Sterimol/B3: 5.53036
• Sterimol/B4: 10.0139
• Sterimol/L: 16.2608

Surface and Volume Properties

• Accessible surface: 648.254
• Positive charged surface: 480.243
• Negative charged surface: 168.011
• Volume: 360
• Hydrophobic surface: 524.377
• Hydrophilic surface: 123.877

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1