MMsINC Database Search


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MMsINC code: MMs00598239

Type: Neutral
Formula: C₂₀H₁₉N₃O₂

SMILES:

O(C)c1cc(NC(=O)Nc2ccc(cc2)Cc2ccncc2)ccc1

InChI:

InChI=1/C20H19N3O2/c1-25-19-4-2-3-18(14-19)23-20(24)22-17-7-5-15(6-8-17)13-16-9-11-21-12-10-16/h2-12,14H,13H2,1H3,(H2,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.3214 kcal/mol

Physical Properties
Molecular Weight: 333.391 g/mol	logS: -4.16067	SlogP: 4.32497	Reactive groups: 0

Topological Properties
Globularity: 0.057939	Sterimol/B1: 2.39955	Sterimol/B2: 3.17871	Sterimol/B3: 5.20577
Sterimol/B4: 6.51052	Sterimol/L: 18.6231

Surface and Volume Properties
Accessible surface: 622.541	Positive charged surface: 434.418	Negative charged surface: 188.123	Volume: 327.5
Hydrophobic surface: 533.84	Hydrophilic surface: 88.701

Pharmacophoric Properties
Hydrogen bond donors: 2	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.