MMsINC Database Search


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MMsINC code: MMs02474112

Type: Neutral
Formula: C₁₉H₂₁NO₃

SMILES:

O(C)c1cc2C3N(CCc2cc1OC)c1cc(OC)ccc1C3

InChI:

InChI=1/C19H21NO3/c1-21-14-5-4-13-8-17-15-11-19(23-3)18(22-2)9-12(15)6-7-20(17)16(13)10-14/h4-5,9-11,17H,6-8H2,1-3H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=154.2 kcal/mol

Physical Properties
Molecular Weight: 311.381 g/mol	logS: -3.59907	SlogP: 3.46774	Reactive groups: 0

Topological Properties
Globularity: 0.0449044	Sterimol/B1: 2.39469	Sterimol/B2: 4.30127	Sterimol/B3: 4.37761
Sterimol/B4: 6.08692	Sterimol/L: 17.2431

Surface and Volume Properties
Accessible surface: 560.575	Positive charged surface: 446.836	Negative charged surface: 113.739	Volume: 304.375
Hydrophobic surface: 523.353	Hydrophilic surface: 37.222

Pharmacophoric Properties
Hydrogen bond donors: 0	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.