MMsINC Database Search


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MMsINC code: MMs00465911

Type: Neutral
Formula: C₁₉H₁₈N₂O

SMILES:

O=C(Nc1cc2c(cc1)cccc2)NC(C)c1ccccc1

InChI:

InChI=1/C19H18N2O/c1-14(15-7-3-2-4-8-15)20-19(22)21-18-12-11-16-9-5-6-10-17(16)13-18/h2-14H,1H3,(H2,20,21,22)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.8915 kcal/mol

Physical Properties
Molecular Weight: 290.366 g/mol	logS: -5.40118	SlogP: 4.818	Reactive groups: 0

Topological Properties
Globularity: 0.0524958	Sterimol/B1: 2.01694	Sterimol/B2: 4.5553	Sterimol/B3: 4.56627
Sterimol/B4: 5.64311	Sterimol/L: 17.7706

Surface and Volume Properties
Accessible surface: 563.817	Positive charged surface: 316.169	Negative charged surface: 236.953	Volume: 298.5
Hydrophobic surface: 492.961	Hydrophilic surface: 70.856

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.