MMsINC Database Search


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MMsINC code: MMs00140749

Type: Neutral
Formula: C₁₉H₂₂N₂O₂

SMILES:

O(CC(O)Cn1c2c(nc1)cccc2)c1cc(cc(C)c1C)C

InChI:

InChI=1/C19H22N2O2/c1-13-8-14(2)15(3)19(9-13)23-11-16(22)10-21-12-20-17-6-4-5-7-18(17)21/h4-9,12,16,22H,10-11H2,1-3H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.6774 kcal/mol

Physical Properties
Molecular Weight: 310.397 g/mol	logS: -4.44908	SlogP: 3.66786	Reactive groups: 0

Topological Properties
Globularity: 0.0697612	Sterimol/B1: 2.01431	Sterimol/B2: 3.90158	Sterimol/B3: 5.12883
Sterimol/B4: 7.4957	Sterimol/L: 17.2889

Surface and Volume Properties
Accessible surface: 590.675	Positive charged surface: 384.533	Negative charged surface: 206.142	Volume: 316.375
Hydrophobic surface: 532.81	Hydrophilic surface: 57.865

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.