MMsINC Database Search


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MMsINC code: MMs00063690

Type: Neutral
Formula: C₁₉H₁₈N₂O₃

SMILES:

O=C1N(C(C(=O)Nc2ccc(cc2)CC)C)C(=O)c2c1cccc2

InChI:

InChI=1/C19H18N2O3/c1-3-13-8-10-14(11-9-13)20-17(22)12(2)21-18(23)15-6-4-5-7-16(15)19(21)24/h4-12H,3H2,1-2H3,(H,20,22)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.5995 kcal/mol

Physical Properties
Molecular Weight: 322.364 g/mol	logS: -5.24751	SlogP: 2.87217	Reactive groups: 0

Topological Properties
Globularity: 0.0601697	Sterimol/B1: 2.76327	Sterimol/B2: 3.49859	Sterimol/B3: 4.69278
Sterimol/B4: 6.36654	Sterimol/L: 17.8265

Surface and Volume Properties
Accessible surface: 579.578	Positive charged surface: 334.567	Negative charged surface: 245.011	Volume: 310.875
Hydrophobic surface: 445.044	Hydrophilic surface: 134.534

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.