MMsINC Database Search


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MMsINC code: MMs02088448

Type: Neutral
Formula: C₂₀H₁₉N₃O₂

SMILES:

O(CC)c1nnc(cc1)-c1cc(NC(=O)c2ccccc2C)ccc1

InChI:

InChI=1/C20H19N3O2/c1-3-25-19-12-11-18(22-23-19)15-8-6-9-16(13-15)21-20(24)17-10-5-4-7-14(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)=112.343 kcal/mol

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

Topological Properties
Globularity: 0.0228598	Sterimol/B1: 2.5457	Sterimol/B2: 2.6086	Sterimol/B3: 4.00478
Sterimol/B4: 9.58242	Sterimol/L: 17.7092

Surface and Volume Properties
Accessible surface: 617.471	Positive charged surface: 359.111	Negative charged surface: 253.36	Volume: 326
Hydrophobic surface: 516.106	Hydrophilic surface: 101.365

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.