CHEMDIV-ZINC03957828

MMsINC code: MMs00921687

• Type: Neutral
• Formula: C₂₈H₃₄N₄O₃
• SMILES: O=C1N(CCOC)C(C(c2c1cccc2)C(=O)NCCCN1CCCC1)c1c2c([nH]c1)cccc2
• InChI: InChI=1/C28H34N4O3/c1-35-18-17-32-26(23-19-30-24-12-5-4-9-20(23)24)25(21-10-2-3-11-22(21)28(32)34)27(33)29-13-8-16-31-14-6-7-15-31/h2-5,9-12,19,25-26,30H,6-8,13-18H2,1H3,(H,29,33)/t25-,26+/m0/s1

Potential Energy
Epot(MMFF94)=90.1963 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 474.605 g/mol
• logS: -4.5085
• SlogP: 3.7926
• Reactive groups: 0

Topological Properties

• Globularity: 0.122812
• Sterimol/B1: 2.14438
• Sterimol/B2: 3.61923
• Sterimol/B3: 7.01652
• Sterimol/B4: 10.0711
• Sterimol/L: 19.1314

Surface and Volume Properties

• Accessible surface: 784.315
• Positive charged surface: 588.47
• Negative charged surface: 193.244
• Volume: 473.625
• Hydrophobic surface: 707.065
• Hydrophilic surface: 77.25

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• 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