MMsINC Database Search


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MMsINC code: MMs02403871

Type: Neutral
Formula: C₁₉H₁₉N₃

SMILES:

n1c2c(cccc2N)c(cc1)\C=C/c1ccc(N(C)C)cc1

InChI:

InChI=1/C19H19N3/c1-22(2)16-10-7-14(8-11-16)6-9-15-12-13-21-19-17(15)4-3-5-18(19)20/h3-13H,20H2,1-2H3/b9-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.872 kcal/mol

Physical Properties
Molecular Weight: 289.382 g/mol	logS: -4.49589	SlogP: 4.0534	Reactive groups: 0

Topological Properties
Globularity: 0.0794187	Sterimol/B1: 3.46492	Sterimol/B2: 3.97708	Sterimol/B3: 3.99135
Sterimol/B4: 6.19386	Sterimol/L: 14.8212

Surface and Volume Properties
Accessible surface: 530.846	Positive charged surface: 386.713	Negative charged surface: 141.63	Volume: 299.75
Hydrophobic surface: 459.874	Hydrophilic surface: 70.972

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.