MMsINC Database Search


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MMsINC code: MMs01358329

Type: Neutral
Formula: C₂₂H₁₉N₃O₂

SMILES:

O=C1N(N=C(c2c1cccc2)C(=O)Nc1cc2c(cc1)cccc2)CCC

InChI:

InChI=1/C22H19N3O2/c1-2-13-25-22(27)19-10-6-5-9-18(19)20(24-25)21(26)23-17-12-11-15-7-3-4-8-16(15)14-17/h3-12,14H,2,13H2,1H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.789 kcal/mol

Physical Properties
Molecular Weight: 357.413 g/mol	logS: -6.48875	SlogP: 4.0484	Reactive groups: 0

Topological Properties
Globularity: 0.0234292	Sterimol/B1: 2.05413	Sterimol/B2: 2.5853	Sterimol/B3: 3.13061
Sterimol/B4: 10.9365	Sterimol/L: 16.8949

Surface and Volume Properties
Accessible surface: 629.46	Positive charged surface: 369.156	Negative charged surface: 249.446	Volume: 345.5
Hydrophobic surface: 532.496	Hydrophilic surface: 96.964

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.