ANALYTICONDISCOVERY-ZINC04277989

MMsINC code: MMs00035502

• Type: Neutral
• Formula: C₂₄H₃₅N₇O₄
• SMILES: O=C(NC(Cc1c2c([nH]c1)cccc2)C(=O)N)C1N(CCN(C1)C(=O)NC(C)C)C(=O)NC(C)C
• InChI: InChI=1/C24H35N7O4/c1-14(2)27-23(34)30-9-10-31(24(35)28-15(3)4)20(13-30)22(33)29-19(21(25)32)11-16-12-26-18-8-6-5-7-17(16)18/h5-8,12,14-15,19-20,26H,9-11,13H2,1-4H3,(H2,25,32)(H,27,34)(H,28,35)(H,29,33)/t19-,20-/m1/s1

Potential Energy
Epot(MMFF94)=87.6842 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 485.589 g/mol
• logS: -3.43422
• SlogP: 0.90267
• Reactive groups: 0

Topological Properties

• Globularity: 0.0926843
• Sterimol/B1: 3.64805
• Sterimol/B2: 4.85561
• Sterimol/B3: 4.91469
• Sterimol/B4: 8.76534
• Sterimol/L: 19.044

Surface and Volume Properties

• Accessible surface: 768.483
• Positive charged surface: 544.445
• Negative charged surface: 221.445
• Volume: 466.5
• Hydrophobic surface: 503.866
• Hydrophilic surface: 264.617

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 4
• 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: 1
• Oprea's lead like rule: 0