MMsINC Database Search


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MMsINC code: MMs03724798

Type: Neutral
Formula: C₁₇H₂₂N₂O₃

SMILES:

O=C1NC(=O)N(C(OCC)C)C(Cc2ccccc2)=C1CC

InChI:

InChI=1/C17H22N2O3/c1-4-14-15(11-13-9-7-6-8-10-13)19(12(3)22-5-2)17(21)18-16(14)20/h6-10,12H,4-5,11H2,1-3H3,(H,18,20,21)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.3447 kcal/mol

Physical Properties
Molecular Weight: 302.374 g/mol	logS: -3.64519	SlogP: 2.82747	Reactive groups: 0

Topological Properties
Globularity: 0.263727	Sterimol/B1: 2.17528	Sterimol/B2: 2.55575	Sterimol/B3: 5.55445
Sterimol/B4: 9.22846	Sterimol/L: 13.2734

Surface and Volume Properties
Accessible surface: 520.957	Positive charged surface: 328.268	Negative charged surface: 192.689	Volume: 298.125
Hydrophobic surface: 360.059	Hydrophilic surface: 160.898

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.