ENAMINE-ZINC03603077

MMsINC code: MMs01521659

• Type: Neutral
• Formula: C₁₄H₁₉Cl₂N₃O₂
• SMILES: Clc1cc(Cl)ccc1CNC(=O)C(NC(=O)N)C(CC)C
• InChI: InChI=1/C14H19Cl2N3O2/c1-3-8(2)12(19-14(17)21)13(20)18-7-9-4-5-10(15)6-11(9)16/h4-6,8,12H,3,7H2,1-2H3,(H,18,20)(H3,17,19,21)/t8-,12-/m0/s1

Potential Energy
Epot(MMFF94)=18.9074 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 332.231 g/mol
• logS: -4.36534
• SlogP: 2.959
• Reactive groups: 0

Topological Properties

• Globularity: 0.111266
• Sterimol/B1: 2.09775
• Sterimol/B2: 3.35704
• Sterimol/B3: 4.19612
• Sterimol/B4: 7.95624
• Sterimol/L: 16.2519

Surface and Volume Properties

• Accessible surface: 556.136
• Positive charged surface: 287.816
• Negative charged surface: 268.319
• Volume: 296.25
• Hydrophobic surface: 376.318
• Hydrophilic surface: 179.818

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 2
• 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