MMsINC Database Search


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MMsINC code: MMs02642801

Type: Neutral
Formula: C₂₁H₁₉N₃

SMILES:

n1c2n(nc(c2c(cc1C)C)-c1ccccc1)Cc1ccccc1

InChI:

InChI=1/C21H19N3/c1-15-13-16(2)22-21-19(15)20(18-11-7-4-8-12-18)23-24(21)14-17-9-5-3-6-10-17/h3-13H,14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.977 kcal/mol

Physical Properties
Molecular Weight: 313.404 g/mol	logS: -6.49092	SlogP: 5.02984	Reactive groups: 0

Topological Properties
Globularity: 0.0913744	Sterimol/B1: 2.74828	Sterimol/B2: 4.84276	Sterimol/B3: 4.89974
Sterimol/B4: 7.37732	Sterimol/L: 14.3646

Surface and Volume Properties
Accessible surface: 578.695	Positive charged surface: 346.247	Negative charged surface: 227.845	Volume: 321.125
Hydrophobic surface: 550.165	Hydrophilic surface: 28.53

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.