MMsINC Database Search


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MMsINC code: MMs02660175

Type: Neutral
Formula: C₁₉H₂₁NO₃

SMILES:

O(C)c1cc(ccc1OC)CC1=NCCc2c1ccc(OC)c2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.861 kcal/mol

Physical Properties
Molecular Weight: 311.381 g/mol	logS: -3.94894	SlogP: 3.30024	Reactive groups: 0

Topological Properties
Globularity: 0.118877	Sterimol/B1: 3.25357	Sterimol/B2: 3.25558	Sterimol/B3: 5.41317
Sterimol/B4: 5.83447	Sterimol/L: 18.245

Surface and Volume Properties
Accessible surface: 587.022	Positive charged surface: 471.266	Negative charged surface: 115.756	Volume: 313
Hydrophobic surface: 553.249	Hydrophilic surface: 33.773

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.