AURORAFEINCHEMIE-ZINC04082097

MMsINC code: MMs00467176

• Type: Neutral
• Formula: C₂₁H₃₁N₃O₄
• SMILES: OC(=O)C(NC(=O)C1CCN(CC1)C(=O)C(N)C(CC)C)Cc1ccccc1
• InChI: InChI=1/C21H31N3O4/c1-3-14(2)18(22)20(26)24-11-9-16(10-12-24)19(25)23-17(21(27)28)13-15-7-5-4-6-8-15/h4-8,14,16-18H,3,9-13,22H2,1-2H3,(H,23,25)(H,27,28)/t14-,17-,18+/m1/s1

Potential Energy
Epot(MMFF94)=83.3931 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 389.496 g/mol
• logS: -2.90109
• SlogP: 1.41047
• Reactive groups: 0

Topological Properties

• Globularity: 0.0896392
• Sterimol/B1: 3.04594
• Sterimol/B2: 3.4566
• Sterimol/B3: 3.83463
• Sterimol/B4: 8.69075
• Sterimol/L: 15.8417

Surface and Volume Properties

• Accessible surface: 640.185
• Positive charged surface: 427.53
• Negative charged surface: 212.655
• Volume: 384.625
• Hydrophobic surface: 417.987
• Hydrophilic surface: 222.198

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• 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