PUBCHEM-ZINC05433503

MMsINC code: MMs03268594

• Type: Neutral
• Formula: C₂₀H₂₉N₅O₂
• SMILES: O=C(N1CC(N(CC1)C(=O)NC(C)C)C)C(N)Cc1c2c([nH]c1)cccc2
• InChI: InChI=1/C20H29N5O2/c1-13(2)23-20(27)25-9-8-24(12-14(25)3)19(26)17(21)10-15-11-22-18-7-5-4-6-16(15)18/h4-7,11,13-14,17,22H,8-10,12,21H2,1-3H3,(H,23,27)/t14-,17-/m0/s1

Potential Energy
Epot(MMFF94)=74.2955 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 371.485 g/mol
• logS: -2.50602
• SlogP: 1.68837
• Reactive groups: 0

Topological Properties

• Globularity: 0.0529739
• Sterimol/B1: 2.34596
• Sterimol/B2: 2.53684
• Sterimol/B3: 5.23414
• Sterimol/B4: 7.64707
• Sterimol/L: 18.7487

Surface and Volume Properties

• Accessible surface: 641.6
• Positive charged surface: 425.805
• Negative charged surface: 212.73
• Volume: 372
• Hydrophobic surface: 440.381
• Hydrophilic surface: 201.219

Pharmacophoric Properties

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