NCID-ZINC05758487

MMsINC code: MMs02494727

• Type: Neutral
• Formula: C₂₁H₃₅N₅O₃
• SMILES: O=C(NC(CC(C)C)C(=O)NN)C(NC(=O)C(N)CC(C)C)Cc1ccccc1
• InChI: InChI=1/C21H35N5O3/c1-13(2)10-16(22)19(27)24-18(12-15-8-6-5-7-9-15)20(28)25-17(11-14(3)4)21(29)26-23/h5-9,13-14,16-18H,10-12,22-23H2,1-4H3,(H,24,27)(H,25,28)(H,26,29)/t16-,17-,18-/m0/s1

Potential Energy
Epot(MMFF94)=139.581 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 405.543 g/mol
• logS: -4.83374
• SlogP: 0.60807
• Reactive groups: 0

Topological Properties

• Globularity: 0.0761916
• Sterimol/B1: 2.13427
• Sterimol/B2: 3.32979
• Sterimol/B3: 4.24388
• Sterimol/B4: 11.0062
• Sterimol/L: 15.8391

Surface and Volume Properties

• Accessible surface: 719.218
• Positive charged surface: 487.411
• Negative charged surface: 231.808
• Volume: 413.5
• Hydrophobic surface: 448.528
• Hydrophilic surface: 270.69

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