MMsINC Database Search


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MMsINC code: MMs00366795

Type: Neutral
Formula: C₂₀H₂₁N₃O

SMILES:

O=C1N(CC)C(=Nc2c1cccc2)\C=C\c1ccc(N(C)C)cc1

InChI:

InChI=1/C20H21N3O/c1-4-23-19(21-18-8-6-5-7-17(18)20(23)24)14-11-15-9-12-16(13-10-15)22(2)3/h5-14H,4H2,1-3H3/b14-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.7403 kcal/mol

Physical Properties
Molecular Weight: 319.408 g/mol	logS: -4.6138	SlogP: 3.9717	Reactive groups: 0

Topological Properties
Globularity: 0.0135122	Sterimol/B1: 2.09031	Sterimol/B2: 2.45596	Sterimol/B3: 3.46984
Sterimol/B4: 8.37707	Sterimol/L: 18.2739

Surface and Volume Properties
Accessible surface: 608.148	Positive charged surface: 399.345	Negative charged surface: 208.804	Volume: 326.75
Hydrophobic surface: 544.887	Hydrophilic surface: 63.261

Pharmacophoric Properties
Hydrogen bond donors: 0	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.