NCID-ZINC05784934

MMsINC code: MMs02497622

• Type: Neutral
• Formula: C₁₉H₃₀N₄O₃
• SMILES: O=C(NCc1ccccc1)C(NC(=O)C)CCCN(CCC)C(=O)NC
• InChI: InChI=1/C19H30N4O3/c1-4-12-23(19(26)20-3)13-8-11-17(22-15(2)24)18(25)21-14-16-9-6-5-7-10-16/h5-7,9-10,17H,4,8,11-14H2,1-3H3,(H,20,26)(H,21,25)(H,22,24)/t17-/m0/s1

Potential Energy
Epot(MMFF94)=34.6697 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 362.474 g/mol
• logS: -2.55126
• SlogP: 1.9055
• Reactive groups: 0

Topological Properties

• Globularity: 0.0758033
• Sterimol/B1: 2.39708
• Sterimol/B2: 5.31526
• Sterimol/B3: 6.22226
• Sterimol/B4: 6.84128
• Sterimol/L: 17.7072

Surface and Volume Properties

• Accessible surface: 701.85
• Positive charged surface: 505.166
• Negative charged surface: 196.684
• Volume: 373.125
• Hydrophobic surface: 565.159
• Hydrophilic surface: 136.691

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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