AURORAFEINCHEMIE-ZINC05345077

MMsINC code: MMs00473932

• Type: Neutral
• Formula: C₁₈H₂₁N₃O₃
• SMILES: O=C1Nc2c(cccc2)C12NC(C1C2C(=O)N(CCCC)C1=O)C
• InChI: InChI=1/C18H21N3O3/c1-3-4-9-21-15(22)13-10(2)20-18(14(13)16(21)23)11-7-5-6-8-12(11)19-17(18)24/h5-8,10,13-14,20H,3-4,9H2,1-2H3,(H,19,24)/t10-,13-,14+,18-/m1/s1

Potential Energy
Epot(MMFF94)=80.5396 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 327.384 g/mol
• logS: -3.11225
• SlogP: 1.5385
• Reactive groups: 0

Topological Properties

• Globularity: 0.11866
• Sterimol/B1: 2.31393
• Sterimol/B2: 4.77631
• Sterimol/B3: 6.01289
• Sterimol/B4: 6.04651
• Sterimol/L: 13.6411

Surface and Volume Properties

• Accessible surface: 528.359
• Positive charged surface: 346.706
• Negative charged surface: 181.653
• Volume: 304.5
• Hydrophobic surface: 362.329
• Hydrophilic surface: 166.03

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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