MMsINC Database Search


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MMsINC code: MMs02088479

Type: Neutral
Formula: C₂₀H₁₉N₃O₂

SMILES:

O(CC)c1nnc(cc1)-c1ccc(NC(=O)c2ccccc2C)cc1

InChI:

InChI=1/C20H19N3O2/c1-3-25-19-13-12-18(22-23-19)15-8-10-16(11-9-15)21-20(24)17-7-5-4-6-14(17)2/h4-13H,3H2,1-2H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.234 kcal/mol

Physical Properties
Molecular Weight: 333.391 g/mol	logS: -5.6475	SlogP: 4.10302	Reactive groups: 0

Topological Properties
Globularity: 0.0102434	Sterimol/B1: 2.4536	Sterimol/B2: 3.14932	Sterimol/B3: 4.03824
Sterimol/B4: 4.44495	Sterimol/L: 21.4478

Surface and Volume Properties
Accessible surface: 622.17	Positive charged surface: 361.172	Negative charged surface: 254.747	Volume: 324.5
Hydrophobic surface: 522.637	Hydrophilic surface: 99.533

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

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Ions/Tautomers related molecules: no related molecules available.