MMsINC Database Search


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MMsINC code: MMs01135398

Type: Neutral
Formula: C₁₉H₂₂N₂O₂

SMILES:

o1c2cc(n(c2cc1)Cc1cc(ccc1)C)C(=O)NCC(C)C

InChI:

InChI=1/C19H22N2O2/c1-13(2)11-20-19(22)17-10-18-16(7-8-23-18)21(17)12-15-6-4-5-14(3)9-15/h4-10,13H,11-12H2,1-3H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.6951 kcal/mol

Physical Properties
Molecular Weight: 310.397 g/mol	logS: -4.40786	SlogP: 4.24322	Reactive groups: 0

Topological Properties
Globularity: 0.115392	Sterimol/B1: 2.21028	Sterimol/B2: 3.20742	Sterimol/B3: 3.83404
Sterimol/B4: 8.911	Sterimol/L: 14.3317

Surface and Volume Properties
Accessible surface: 549.514	Positive charged surface: 320.126	Negative charged surface: 229.389	Volume: 316.5
Hydrophobic surface: 446.269	Hydrophilic surface: 103.245

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