MMsINC Database Search


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MMsINC code: MMs02284236

Type: Neutral
Formula: C₁₉H₂₁NO₂

SMILES:

O(C)c1cc2C3N(CCc2cc1OC)CCc1c3cccc1

InChI:

InChI=1/C19H21NO2/c1-21-17-11-14-8-10-20-9-7-13-5-3-4-6-15(13)19(20)16(14)12-18(17)22-2/h3-6,11-12,19H,7-10H2,1-2H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.2 kcal/mol

Physical Properties
Molecular Weight: 295.382 g/mol	logS: -3.49273	SlogP: 3.30284	Reactive groups: 0

Topological Properties
Globularity: 0.128828	Sterimol/B1: 2.40443	Sterimol/B2: 4.46655	Sterimol/B3: 4.93687
Sterimol/B4: 6.4983	Sterimol/L: 14.0782

Surface and Volume Properties
Accessible surface: 526.488	Positive charged surface: 406.303	Negative charged surface: 120.185	Volume: 295.875
Hydrophobic surface: 508.158	Hydrophilic surface: 18.33

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

MMs02284237
NCID-ZINC01642402