IBS-ZINC05341817

MMsINC code: MMs01940110

• Type: Neutral
• Formula: C₂₄H₂₇N₃O₂
• SMILES: O=C/1N(c2ccccc2C)C(=O)c2c(cccc2)\C\1=C\NCC1N(CCC1)CC
• InChI: InChI=1/C24H27N3O2/c1-3-26-14-8-10-18(26)15-25-16-21-19-11-5-6-12-20(19)23(28)27(24(21)29)22-13-7-4-9-17(22)2/h4-7,9,11-13,16,18,25H,3,8,10,14-15H2,1-2H3/b21-16-/t18-/m0/s1

Potential Energy
Epot(MMFF94)=140.343 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 389.499 g/mol
• logS: -4.74564
• SlogP: 3.59682
• Reactive groups: 0

Topological Properties

• Globularity: 0.0725864
• Sterimol/B1: 3.78636
• Sterimol/B2: 4.77904
• Sterimol/B3: 6.35413
• Sterimol/B4: 7.4293
• Sterimol/L: 15.3945

Surface and Volume Properties

• Accessible surface: 678.501
• Positive charged surface: 435.616
• Negative charged surface: 242.885
• Volume: 391.25
• Hydrophobic surface: 616.133
• Hydrophilic surface: 62.368

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• 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