IFLAB-ZINC00702955

MMsINC code: MMs01980012

• Type: Neutral
• Formula: C₂₅H₁₉Cl₂N₃O₄
• SMILES: Clc1cc(ccc1Cl)C1N(CCCn2ccnc2)C(=O)C(=O)C1C(=O)c1oc2c(c1)cccc2
• InChI: InChI=1/C25H19Cl2N3O4/c26-17-7-6-16(12-18(17)27)22-21(23(31)20-13-15-4-1-2-5-19(15)34-20)24(32)25(33)30(22)10-3-9-29-11-8-28-14-29/h1-2,4-8,11-14,21-22H,3,9-10H2/t21-,22+/m1/s1

Potential Energy
Epot(MMFF94)=70.5209 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 496.35 g/mol
• logS: -7.32211
• SlogP: 5.3398
• Reactive groups: 0

Topological Properties

• Globularity: 0.100979
• Sterimol/B1: 3.90939
• Sterimol/B2: 4.07902
• Sterimol/B3: 5.62295
• Sterimol/B4: 10.3938
• Sterimol/L: 18.688

Surface and Volume Properties

• Accessible surface: 763.667
• Positive charged surface: 382.667
• Negative charged surface: 375.712
• Volume: 429.375
• Hydrophobic surface: 623.377
• Hydrophilic surface: 140.29

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 4
• 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: 1
• Oprea's lead like rule: 0