CHEMBRIDGE-ZINC00248283

MMsINC code: MMs00598169

• Type: Neutral
• Formula: C₁₈H₂₇N₃O₂
• SMILES: O=C(NC(C(C)C)C(=O)NCc1ncccc1)C1CCCCC1
• InChI: InChI=1/C18H27N3O2/c1-13(2)16(21-17(22)14-8-4-3-5-9-14)18(23)20-12-15-10-6-7-11-19-15/h6-7,10-11,13-14,16H,3-5,8-9,12H2,1-2H3,(H,20,23)(H,21,22)/t16-/m1/s1

Potential Energy
Epot(MMFF94)=55.8593 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 317.433 g/mol
• logS: -3.18363
• SlogP: 2.6853
• Reactive groups: 0

Topological Properties

• Globularity: 0.0706312
• Sterimol/B1: 2.25487
• Sterimol/B2: 2.73132
• Sterimol/B3: 4.88704
• Sterimol/B4: 7.07812
• Sterimol/L: 18.0309

Surface and Volume Properties

• Accessible surface: 601.567
• Positive charged surface: 437.131
• Negative charged surface: 164.436
• Volume: 327.875
• Hydrophobic surface: 495.268
• Hydrophilic surface: 106.299

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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