ASINEX-ZINC01222754

MMsINC code: MMs00232011

• Type: Neutral
• Formula: C₂₂H₃₀N₆O₂
• SMILES: O(C)c1cc2NC(=O)C(=Cc2cc1)C(N1CC(CCC1)C)c1nnnn1C(C)(C)C
• InChI: InChI=1/C22H30N6O2/c1-14-7-6-10-27(13-14)19(20-24-25-26-28(20)22(2,3)4)17-11-15-8-9-16(30-5)12-18(15)23-21(17)29/h8-9,11-12,14,19H,6-7,10,13H2,1-5H3,(H,23,29)/t14-,19+/m1/s1

Potential Energy
Epot(MMFF94)=102.013 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 410.522 g/mol
• logS: -3.55491
• SlogP: 3.6524
• Reactive groups: 0

Topological Properties

• Globularity: 0.111694
• Sterimol/B1: 3.40586
• Sterimol/B2: 3.70763
• Sterimol/B3: 5.0364
• Sterimol/B4: 8.54479
• Sterimol/L: 17.6764

Surface and Volume Properties

• Accessible surface: 651.509
• Positive charged surface: 439.709
• Negative charged surface: 178.462
• Volume: 400
• Hydrophobic surface: 512.33
• Hydrophilic surface: 139.179

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 6
• 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