CHEMBRIDGE-ZINC04160114

MMsINC code: MMs00764021

• Type: Neutral
• Formula: C₂₄H₂₇N₅O
• SMILES: O=C(N\N=C\c1c2c([nH]c1C)cccc2)c1[nH]nc(c1)C12CC3CC(C1)CC(C2)C3
• InChI: InChI=1/C24H27N5O/c1-14-19(18-4-2-3-5-20(18)26-14)13-25-29-23(30)21-9-22(28-27-21)24-10-15-6-16(11-24)8-17(7-15)12-24/h2-5,9,13,15-17,26H,6-8,10-12H2,1H3,(H,27,28)(H,29,30)/b25-13+/t15-,16+,17-,24-

Potential Energy
Epot(MMFF94)=99.2974 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 401.514 g/mol
• logS: -6.4343
• SlogP: 4.43112
• Reactive groups: 0

Topological Properties

• Globularity: 0.0235348
• Sterimol/B1: 2.35676
• Sterimol/B2: 3.87013
• Sterimol/B3: 3.8721
• Sterimol/B4: 7.34925
• Sterimol/L: 21.5139

Surface and Volume Properties

• Accessible surface: 687.42
• Positive charged surface: 460.906
• Negative charged surface: 220.699
• Volume: 387.625
• Hydrophobic surface: 534.556
• Hydrophilic surface: 152.864

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1