MMsINC Database Search


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MMsINC code: MMs00097688

Type: Neutral
Formula: C₁₉H₂₂N₂O₂

SMILES:

O(CC(O)Cn1c2c(nc1)cccc2)c1ccc(cc1)C(C)C

InChI:

InChI=1/C19H22N2O2/c1-14(2)15-7-9-17(10-8-15)23-12-16(22)11-21-13-20-18-5-3-4-6-19(18)21/h3-10,13-14,16,22H,11-12H2,1-2H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.7284 kcal/mol

Physical Properties
Molecular Weight: 310.397 g/mol	logS: -4.84513	SlogP: 3.866	Reactive groups: 0

Topological Properties
Globularity: 0.0433188	Sterimol/B1: 2.90256	Sterimol/B2: 3.65533	Sterimol/B3: 4.72556
Sterimol/B4: 5.57317	Sterimol/L: 18.8384

Surface and Volume Properties
Accessible surface: 592.365	Positive charged surface: 386.344	Negative charged surface: 206.022	Volume: 317.5
Hydrophobic surface: 488.669	Hydrophilic surface: 103.696

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.