CHEMDIV-ZINC06797606

MMsINC code: MMs01026096

• Type: Neutral
• Formula: C₂₄H₃₃N₅O₂
• SMILES: O=C1N(c2ncccc2-n2c1ccc2)CCCC(=O)NCCCN1C(CCCC1C)C
• InChI: InChI=1/C24H33N5O2/c1-18-8-3-9-19(2)27(18)17-7-14-25-22(30)12-6-16-29-23-20(10-4-13-26-23)28-15-5-11-21(28)24(29)31/h4-5,10-11,13,15,18-19H,3,6-9,12,14,16-17H2,1-2H3,(H,25,30)/t18-,19+

Potential Energy
Epot(MMFF94)=42.0713 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 423.561 g/mol
• logS: -2.735
• SlogP: 3.3819
• Reactive groups: 0

Topological Properties

• Globularity: 0.0313024
• Sterimol/B1: 2.66904
• Sterimol/B2: 2.98177
• Sterimol/B3: 4.23874
• Sterimol/B4: 8.12359
• Sterimol/L: 21.655

Surface and Volume Properties

• Accessible surface: 744.267
• Positive charged surface: 518.187
• Negative charged surface: 226.08
• Volume: 427.375
• Hydrophobic surface: 586.804
• Hydrophilic surface: 157.463

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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: 1