CHEMDIV-ZINC04117968

MMsINC code: MMs00927768

• Type: Neutral
• Formula: C₂₃H₂₇N₃
• SMILES: n1c(nc2c(cccc2)c1NC1CCCC(C)C1C)-c1cc(ccc1)C
• InChI: InChI=1/C23H27N3/c1-15-8-6-10-18(14-15)22-25-21-12-5-4-11-19(21)23(26-22)24-20-13-7-9-16(2)17(20)3/h4-6,8,10-12,14,16-17,20H,7,9,13H2,1-3H3,(H,24,25,26)/t16-,17-,20+/m0/s1

Potential Energy
Epot(MMFF94)=80.2134 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 345.49 g/mol
• logS: -7.58985
• SlogP: 5.84182
• Reactive groups: 0

Topological Properties

• Globularity: 0.0514196
• Sterimol/B1: 3.67326
• Sterimol/B2: 3.88578
• Sterimol/B3: 3.95704
• Sterimol/B4: 9.34
• Sterimol/L: 16.0778

Surface and Volume Properties

• Accessible surface: 622.797
• Positive charged surface: 386.259
• Negative charged surface: 225.917
• Volume: 364
• Hydrophobic surface: 554.041
• Hydrophilic surface: 68.756

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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