IBS-ZINC05343070

MMsINC code: MMs01940454

• Type: Neutral
• Formula: C₂₅H₂₉N₃O₂
• SMILES: O=C/1N(c2ccccc2CC)C(=O)c2c(cccc2)\C\1=C/NCC1N(CCC1)CC
• InChI: InChI=1/C25H29N3O2/c1-3-18-10-5-8-14-23(18)28-24(29)21-13-7-6-12-20(21)22(25(28)30)17-26-16-19-11-9-15-27(19)4-2/h5-8,10,12-14,17,19,26H,3-4,9,11,15-16H2,1-2H3/b22-17-/t19-/m0/s1

Potential Energy
Epot(MMFF94)=145.172 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 403.526 g/mol
• logS: -5.26086
• SlogP: 3.85077
• Reactive groups: 0

Topological Properties

• Globularity: 0.0941096
• Sterimol/B1: 2.49068
• Sterimol/B2: 5.47005
• Sterimol/B3: 6.96477
• Sterimol/B4: 8.19013
• Sterimol/L: 15.6253

Surface and Volume Properties

• Accessible surface: 691.247
• Positive charged surface: 450.865
• Negative charged surface: 240.382
• Volume: 407
• Hydrophobic surface: 614.387
• Hydrophilic surface: 76.86

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