CHEMDIV-ZINC04563830

MMsINC code: MMs00937617

• Type: Neutral
• Formula: C₂₇H₂₉N₃O₂
• SMILES: O=C1N(C)C(C(c2c1cccc2)C(=O)NCCC=1CCCCC=1)c1c2c([nH]c1)cccc2
• InChI: InChI=1/C27H29N3O2/c1-30-25(22-17-29-23-14-8-7-11-19(22)23)24(20-12-5-6-13-21(20)27(30)32)26(31)28-16-15-18-9-3-2-4-10-18/h5-9,11-14,17,24-25,29H,2-4,10,15-16H2,1H3,(H,28,31)/t24-,25+/m1/s1

Potential Energy
Epot(MMFF94)=80.9105 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 427.548 g/mol
• logS: -5.68117
• SlogP: 5.1806
• Reactive groups: 0

Topological Properties

• Globularity: 0.117945
• Sterimol/B1: 1.969
• Sterimol/B2: 5.33748
• Sterimol/B3: 7.05743
• Sterimol/B4: 8.69268
• Sterimol/L: 19.0735

Surface and Volume Properties

• Accessible surface: 724.497
• Positive charged surface: 488.19
• Negative charged surface: 233.491
• Volume: 425.875
• Hydrophobic surface: 624.309
• Hydrophilic surface: 100.188

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• 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: 1
• Oprea's lead like rule: 0