MMsINC Database Search


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MMsINC code: MMs01268415

Type: Neutral
Formula: C₂₀H₁₉N₃O₂

SMILES:

Oc1cc2c(cc1C(=O)N1CCN(CC1)c1ncccc1)cccc2

InChI:

InChI=1/C20H19N3O2/c24-18-14-16-6-2-1-5-15(16)13-17(18)20(25)23-11-9-22(10-12-23)19-7-3-4-8-21-19/h1-8,13-14,24H,9-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.809 kcal/mol

Physical Properties
Molecular Weight: 333.391 g/mol	logS: -3.86466	SlogP: 2.9028	Reactive groups: 0

Topological Properties
Globularity: 0.101272	Sterimol/B1: 2.79375	Sterimol/B2: 2.87737	Sterimol/B3: 5.27387
Sterimol/B4: 6.88702	Sterimol/L: 17.0648

Surface and Volume Properties
Accessible surface: 575.384	Positive charged surface: 377.976	Negative charged surface: 188.736	Volume: 322.875
Hydrophobic surface: 481.566	Hydrophilic surface: 93.818

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.