CHEMDIV-ZINC03625923

MMsINC code: MMs00911886

• Type: Neutral
• Formula: C₂₀H₂₉N₃O₃
• SMILES: O=C(NCC(=O)N(C(CC)(C(=O)NC1CCCC1)C)C)c1ccccc1
• InChI: InChI=1/C20H29N3O3/c1-4-20(2,19(26)22-16-12-8-9-13-16)23(3)17(24)14-21-18(25)15-10-6-5-7-11-15/h5-7,10-11,16H,4,8-9,12-14H2,1-3H3,(H,21,25)(H,22,26)/t20-/m1/s1

Potential Energy
Epot(MMFF94)=109.869 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 359.47 g/mol
• logS: -3.58227
• SlogP: 2.1023
• Reactive groups: 0

Topological Properties

• Globularity: 0.0775979
• Sterimol/B1: 1.969
• Sterimol/B2: 2.48613
• Sterimol/B3: 5.50173
• Sterimol/B4: 7.98886
• Sterimol/L: 18.8018

Surface and Volume Properties

• Accessible surface: 642.945
• Positive charged surface: 421.034
• Negative charged surface: 221.911
• Volume: 364.25
• Hydrophobic surface: 528.889
• Hydrophilic surface: 114.056

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