MMsINC Database Search


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MMsINC code: MMs00306406

Type: Neutral
Formula: C₁₈H₁₉N₃O₂

SMILES:

O(CC)c1ccc(cc1)CC(C(=O)Nc1nc(ccc1)C)C#N

InChI:

InChI=1/C18H19N3O2/c1-3-23-16-9-7-14(8-10-16)11-15(12-19)18(22)21-17-6-4-5-13(2)20-17/h4-10,15H,3,11H2,1-2H3,(H,20,21,22)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.9654 kcal/mol

Physical Properties
Molecular Weight: 309.369 g/mol	logS: -3.29429	SlogP: 3.10967	Reactive groups: 0

Topological Properties
Globularity: 0.0361329	Sterimol/B1: 3.30895	Sterimol/B2: 3.96509	Sterimol/B3: 4.07982
Sterimol/B4: 4.61065	Sterimol/L: 19.4646

Surface and Volume Properties
Accessible surface: 599.061	Positive charged surface: 370.367	Negative charged surface: 228.695	Volume: 309.375
Hydrophobic surface: 463.151	Hydrophilic surface: 135.91

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.