MMsINC Database Search


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MMsINC code: MMs00961889

Type: Neutral
Formula: C₂₀H₁₇N₃O

SMILES:

O=C1N(C(Nc2ccccc2)c2c1cccc2)c1nccc(c1)C

InChI:

InChI=1/C20H17N3O/c1-14-11-12-21-18(13-14)23-19(22-15-7-3-2-4-8-15)16-9-5-6-10-17(16)20(23)24/h2-13,19,22H,1H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.0071 kcal/mol

Physical Properties
Molecular Weight: 315.376 g/mol	logS: -4.36985	SlogP: 4.25662	Reactive groups: 0

Topological Properties
Globularity: 0.0907743	Sterimol/B1: 2.85599	Sterimol/B2: 4.57465	Sterimol/B3: 4.95421
Sterimol/B4: 7.71402	Sterimol/L: 13.7906

Surface and Volume Properties
Accessible surface: 554.71	Positive charged surface: 329.558	Negative charged surface: 225.152	Volume: 309.75
Hydrophobic surface: 492.003	Hydrophilic surface: 62.707

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.