IBS-ZINC05322711

MMsINC code: MMs01938801

• Type: Neutral
• Formula: C₂₁H₃₁N₃O₂
• SMILES: O=C(NC(C(C)C)C(=O)NC1CCCCC1)C1NCc2c(C1)cccc2
• InChI: InChI=1/C21H31N3O2/c1-14(2)19(21(26)23-17-10-4-3-5-11-17)24-20(25)18-12-15-8-6-7-9-16(15)13-22-18/h6-9,14,17-19,22H,3-5,10-13H2,1-2H3,(H,23,26)(H,24,25)/t18-,19+/m0/s1

Potential Energy
Epot(MMFF94)=81.3197 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 357.498 g/mol
• logS: -3.85628
• SlogP: 2.55697
• Reactive groups: 0

Topological Properties

• Globularity: 0.0915402
• Sterimol/B1: 3.40777
• Sterimol/B2: 3.41028
• Sterimol/B3: 5.20989
• Sterimol/B4: 5.80469
• Sterimol/L: 19.3608

Surface and Volume Properties

• Accessible surface: 635.081
• Positive charged surface: 449.959
• Negative charged surface: 185.122
• Volume: 369
• Hydrophobic surface: 508.692
• Hydrophilic surface: 126.389

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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