IBS-ZINC06658596

MMsINC code: MMs01959369

• Type: Neutral
• Formula: C₂₂H₂₉N₃O₄
• SMILES: O=C1N(C=Nc2c1cccc2)CC1CCC(CC1)C(=O)NC(C(CC)C)C(O)=O
• InChI: InChI=1/C22H29N3O4/c1-3-14(2)19(22(28)29)24-20(26)16-10-8-15(9-11-16)12-25-13-23-18-7-5-4-6-17(18)21(25)27/h4-7,13-16,19H,3,8-12H2,1-2H3,(H,24,26)(H,28,29)/t14-,15-,16+,19+/m1/s1

Potential Energy
Epot(MMFF94)=64.9117 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 399.491 g/mol
• logS: -4.18485
• SlogP: 3.2241
• Reactive groups: 0

Topological Properties

• Globularity: 0.0689914
• Sterimol/B1: 2.06269
• Sterimol/B2: 3.331
• Sterimol/B3: 4.14076
• Sterimol/B4: 9.33322
• Sterimol/L: 18.1149

Surface and Volume Properties

• Accessible surface: 653.105
• Positive charged surface: 427.999
• Negative charged surface: 225.106
• Volume: 388.375
• Hydrophobic surface: 455.853
• Hydrophilic surface: 197.252

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• 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