PUBCHEM-ZINC05761308

MMsINC code: MMs03374569

• Type: Neutral
• Formula: C₂₁H₃₃ClN₄O₃
• SMILES: ClCC(=O)C(NC(Cc1ccccc1)C(=O)NC(=O)C(N)C(C)C)CCCCN
• InChI: InChI=1/C21H33ClN4O3/c1-14(2)19(24)21(29)26-20(28)17(12-15-8-4-3-5-9-15)25-16(18(27)13-22)10-6-7-11-23/h3-5,8-9,14,16-17,19,25H,6-7,10-13,23-24H2,1-2H3,(H,26,28,29)/t16-,17+,19+/m0/s1

Potential Energy
Epot(MMFF94)=121.393 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 424.973 g/mol
• logS: -3.56214
• SlogP: 1.11887
• Reactive groups: 1

Topological Properties

• Globularity: 0.0756677
• Sterimol/B1: 3.98952
• Sterimol/B2: 4.09801
• Sterimol/B3: 4.90517
• Sterimol/B4: 6.89378
• Sterimol/L: 18.3978

Surface and Volume Properties

• Accessible surface: 692.279
• Positive charged surface: 454.621
• Negative charged surface: 237.658
• Volume: 416.5
• Hydrophobic surface: 420.398
• Hydrophilic surface: 271.881

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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