MMsINC Database Search


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MMsINC code: MMs01213093

Type: Neutral
Formula: C₂₀H₁₉N₃O₂

SMILES:

O=C(Nc1cc(ccc1)C)CNC(=O)Nc1c2c(ccc1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.0436 kcal/mol

Physical Properties
Molecular Weight: 333.391 g/mol	logS: -5.77642	SlogP: 3.90842	Reactive groups: 0

Topological Properties
Globularity: 0.0214497	Sterimol/B1: 2.47577	Sterimol/B2: 4.71579	Sterimol/B3: 4.7172
Sterimol/B4: 5.18002	Sterimol/L: 20.0527

Surface and Volume Properties
Accessible surface: 615.516	Positive charged surface: 360.36	Negative charged surface: 243.88	Volume: 324.75
Hydrophobic surface: 511.305	Hydrophilic surface: 104.211

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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.