IBS-ZINC03859045

MMsINC code: MMs01871037

• 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-/m1/s1

Potential Energy
Epot(MMFF94)=122.645 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: 0.10325
• Sterimol/B1: 3.35088
• Sterimol/B2: 5.58491
• Sterimol/B3: 6.72053
• Sterimol/B4: 7.38628
• Sterimol/L: 15.8603

Surface and Volume Properties

• Accessible surface: 681.552
• Positive charged surface: 441.842
• Negative charged surface: 239.71
• Volume: 390.25
• Hydrophobic surface: 617.3
• Hydrophilic surface: 64.252

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