NANOSIN-ZINC04256771

MMsINC code: MMs02204942

• Type: Neutral
• Formula: C₁₇H₃₀N₄O₅
• SMILES: O=C1NC(CC1)C(=O)NC(C(=O)NC(CC(C)C)C(=O)NC(C)C)CO
• InChI: InChI=1/C17H30N4O5/c1-9(2)7-12(16(25)18-10(3)4)20-17(26)13(8-22)21-15(24)11-5-6-14(23)19-11/h9-13,22H,5-8H2,1-4H3,(H,18,25)(H,19,23)(H,20,26)(H,21,24)/t11-,12+,13-/m0/s1

Potential Energy
Epot(MMFF94)=84.3447 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 370.45 g/mol
• logS: -2.52465
• SlogP: -1.2024
• Reactive groups: 0

Topological Properties

• Globularity: 0.107972
• Sterimol/B1: 1.969
• Sterimol/B2: 3.68039
• Sterimol/B3: 6.34827
• Sterimol/B4: 6.5096
• Sterimol/L: 18.8503

Surface and Volume Properties

• Accessible surface: 666.084
• Positive charged surface: 475.547
• Negative charged surface: 190.537
• Volume: 358.875
• Hydrophobic surface: 387.696
• Hydrophilic surface: 278.388

Pharmacophoric Properties

• Hydrogen bond donors: 5
• 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