MMsINC Database Search


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MMsINC code: MMs00139048

Type: Neutral
Formula: C₁₉H₂₂N₂O₃

SMILES:

O(CC(O)Cn1c2cc(C)c(cc2nc1)C)c1cc(OC)ccc1

InChI:

InChI=1/C19H22N2O3/c1-13-7-18-19(8-14(13)2)21(12-20-18)10-15(22)11-24-17-6-4-5-16(9-17)23-3/h4-9,12,15,22H,10-11H2,1-3H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.6837 kcal/mol

Physical Properties
Molecular Weight: 326.396 g/mol	logS: -4.33899	SlogP: 3.36804	Reactive groups: 0

Topological Properties
Globularity: 0.0468299	Sterimol/B1: 3.00236	Sterimol/B2: 3.2285	Sterimol/B3: 4.53471
Sterimol/B4: 6.99547	Sterimol/L: 19.0961

Surface and Volume Properties
Accessible surface: 612.044	Positive charged surface: 414.9	Negative charged surface: 197.143	Volume: 324.375
Hydrophobic surface: 530.14	Hydrophilic surface: 81.904

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.