PUBCHEM-ZINC06524094

MMsINC code: MMs03782170

• Type: Neutral
• Formula: C₁₉H₃₀N₄O₅
• SMILES: O1C(C=CC1N1C=C(CC(=O)NCCCCCCCCN)C(=O)NC1=O)CO
• InChI: InChI=1/C19H30N4O5/c20-9-5-3-1-2-4-6-10-21-16(25)11-14-12-23(19(27)22-18(14)26)17-8-7-15(13-24)28-17/h7-8,12,15,17,24H,1-6,9-11,13,20H2,(H,21,25)(H,22,26,27)/t15-,17+/m1/s1

Potential Energy
Epot(MMFF94)=5.02172 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 394.472 g/mol
• logS: -2.37551
• SlogP: 0.5011
• Reactive groups: 0

Topological Properties

• Globularity: 0.0234417
• Sterimol/B1: 3.5363
• Sterimol/B2: 3.79036
• Sterimol/B3: 4.93189
• Sterimol/B4: 6.78204
• Sterimol/L: 23.7993

Surface and Volume Properties

• Accessible surface: 739.393
• Positive charged surface: 564.513
• Negative charged surface: 174.88
• Volume: 380
• Hydrophobic surface: 433.327
• Hydrophilic surface: 306.066

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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