PUBCHEM-ZINC04715105

MMsINC code: MMs03162371

• Type: Neutral
• Formula: C₂₁H₂₉ClN₄O₃
• SMILES: Clc1cc2cc([nH]c2cc1)C(=O)NNC(=O)CCC(=O)NC(CCCCCC)C
• InChI: InChI=1/C21H29ClN4O3/c1-3-4-5-6-7-14(2)23-19(27)10-11-20(28)25-26-21(29)18-13-15-12-16(22)8-9-17(15)24-18/h8-9,12-14,24H,3-7,10-11H2,1-2H3,(H,23,27)(H,25,28)(H,26,29)/t14-/m0/s1

Potential Energy
Epot(MMFF94)=39.1832 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 420.941 g/mol
• logS: -5.84609
• SlogP: 3.8376
• Reactive groups: 0

Topological Properties

• Globularity: 0.0253381
• Sterimol/B1: 2.08396
• Sterimol/B2: 2.98306
• Sterimol/B3: 4.42634
• Sterimol/B4: 10.0126
• Sterimol/L: 24.6756

Surface and Volume Properties

• Accessible surface: 780.785
• Positive charged surface: 475.561
• Negative charged surface: 299.522
• Volume: 406.375
• Hydrophobic surface: 571.697
• Hydrophilic surface: 209.088

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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