MMsINC Database Search


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MMsINC code: MMs00571147

Type: Neutral
Formula: C₁₈H₁₉N₃O

SMILES:

O=C(N(Cc1ccccc1)c1nc(cc(C)c1C#N)C)CC

InChI:

InChI=1/C18H19N3O/c1-4-17(22)21(12-15-8-6-5-7-9-15)18-16(11-19)13(2)10-14(3)20-18/h5-10H,4,12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.0188 kcal/mol

Physical Properties
Molecular Weight: 293.37 g/mol	logS: -3.64937	SlogP: 3.77972	Reactive groups: 0

Topological Properties
Globularity: 0.248677	Sterimol/B1: 2.16072	Sterimol/B2: 2.49028	Sterimol/B3: 6.16144
Sterimol/B4: 9.09079	Sterimol/L: 13.5298

Surface and Volume Properties
Accessible surface: 547.705	Positive charged surface: 324.069	Negative charged surface: 223.636	Volume: 303.875
Hydrophobic surface: 452.217	Hydrophilic surface: 95.488

Pharmacophoric Properties
Hydrogen bond donors: 0	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.