ENAMINE-ZINC04514849

MMsINC code: MMs01544757

• Type: Neutral
• Formula: C₂₀H₂₅N₃O₅
• SMILES: O=C1N(CC(=O)Nc2cc(ccc2C)C(OC)=O)C(=O)NC12CCCCC2C
• InChI: InChI=1/C20H25N3O5/c1-12-7-8-14(17(25)28-3)10-15(12)21-16(24)11-23-18(26)20(22-19(23)27)9-5-4-6-13(20)2/h7-8,10,13H,4-6,9,11H2,1-3H3,(H,21,24)(H,22,27)/t13-,20-/m0/s1

Potential Energy
Epot(MMFF94)=73.8923 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 387.436 g/mol
• logS: -4.24603
• SlogP: 2.22082
• Reactive groups: 0

Topological Properties

• Globularity: 0.0925253
• Sterimol/B1: 2.05101
• Sterimol/B2: 3.36532
• Sterimol/B3: 5.76948
• Sterimol/B4: 9.67199
• Sterimol/L: 16.1325

Surface and Volume Properties

• Accessible surface: 635.224
• Positive charged surface: 450.794
• Negative charged surface: 184.43
• Volume: 358.625
• Hydrophobic surface: 482.107
• Hydrophilic surface: 153.117

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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: 0
• Oprea's lead like rule: 1