CHEMDIV-ZINC06894618

MMsINC code: MMs01056346

• Type: Neutral
• Formula: C₁₈H₂₃N₃O₂
• SMILES: O=C1Nc2c(cccc2)C12N1C(CC2C(=O)NC(C)C)CCC1
• InChI: InChI=1/C18H23N3O2/c1-11(2)19-16(22)14-10-12-6-5-9-21(12)18(14)13-7-3-4-8-15(13)20-17(18)23/h3-4,7-8,11-12,14H,5-6,9-10H2,1-2H3,(H,19,22)(H,20,23)/t12-,14+,18-/m0/s1

Potential Energy
Epot(MMFF94)=107.582 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 313.401 g/mol
• logS: -3.09372
• SlogP: 2.1544
• Reactive groups: 0

Topological Properties

• Globularity: 0.17965
• Sterimol/B1: 2.37046
• Sterimol/B2: 3.10698
• Sterimol/B3: 4.84167
• Sterimol/B4: 7.7423
• Sterimol/L: 13.4714

Surface and Volume Properties

• Accessible surface: 503.1
• Positive charged surface: 355.242
• Negative charged surface: 147.858
• Volume: 303.875
• Hydrophobic surface: 389.493
• Hydrophilic surface: 113.607

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• 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