PUBCHEM-ZINC04720598

MMsINC code: MMs03163046

• Type: Neutral
• Formula: C₂₃H₂₆N₄O₃
• SMILES: O1c2cc(ccc2OC1)C(CC(=O)NCCN1CCCC1)c1n2c(nc1)C=CC=C2
• InChI: InChI=1/C23H26N4O3/c28-23(24-8-12-26-9-3-4-10-26)14-18(17-6-7-20-21(13-17)30-16-29-20)19-15-25-22-5-1-2-11-27(19)22/h1-2,5-7,11,13,15,18H,3-4,8-10,12,14,16H2,(H,24,28)/t18-/m1/s1

Potential Energy
Epot(MMFF94)=84.8736 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 406.486 g/mol
• logS: -2.90599
• SlogP: 2.8433
• Reactive groups: 0

Topological Properties

• Globularity: 0.0875552
• Sterimol/B1: 2.282
• Sterimol/B2: 3.38059
• Sterimol/B3: 5.42389
• Sterimol/B4: 10.2217
• Sterimol/L: 19.2015

Surface and Volume Properties

• Accessible surface: 702.765
• Positive charged surface: 506.751
• Negative charged surface: 196.014
• Volume: 394.125
• Hydrophobic surface: 588.502
• Hydrophilic surface: 114.263

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 5
• 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