PUBCHEM-ZINC06412387

MMsINC code: MMs03715575

• Type: Neutral
• Formula: C₁₉H₃₅N₅O₄
• SMILES: O=C(NC(C(CC)C)C(=O)N)C1N(CCC1)C(=O)C(NC(=O)C(N)C)C(C)C
• InChI: InChI=1/C19H35N5O4/c1-6-11(4)15(16(21)25)23-18(27)13-8-7-9-24(13)19(28)14(10(2)3)22-17(26)12(5)20/h10-15H,6-9,20H2,1-5H3,(H2,21,25)(H,22,26)(H,23,27)/t11-,12+,13-,14+,15+/m0/s1

Potential Energy
Epot(MMFF94)=122.184 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 397.52 g/mol
• logS: -2.82849
• SlogP: -0.5184
• Reactive groups: 0

Topological Properties

• Globularity: 0.140137
• Sterimol/B1: 3.09345
• Sterimol/B2: 5.19932
• Sterimol/B3: 6.14661
• Sterimol/B4: 6.18701
• Sterimol/L: 17.4169

Surface and Volume Properties

• Accessible surface: 685.166
• Positive charged surface: 488.04
• Negative charged surface: 197.126
• Volume: 398.125
• Hydrophobic surface: 396.862
• Hydrophilic surface: 288.304

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1