MMsINC Database Search


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MMsINC code: MMs02474180

Type: Neutral
Formula: C₁₉H₂₁NO₂

SMILES:

O(C(=O)c1ccccc1)C1CN(CCC1c1ccccc1)C

InChI:

InChI=1/C19H21NO2/c1-20-13-12-17(15-8-4-2-5-9-15)18(14-20)22-19(21)16-10-6-3-7-11-16/h2-11,17-18H,12-14H2,1H3/t17-,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.3697 kcal/mol

Physical Properties
Molecular Weight: 295.382 g/mol	logS: -3.71904	SlogP: 3.3313	Reactive groups: 0

Topological Properties
Globularity: 0.15072	Sterimol/B1: 2.22459	Sterimol/B2: 3.90568	Sterimol/B3: 3.9549
Sterimol/B4: 9.96745	Sterimol/L: 14.2777

Surface and Volume Properties
Accessible surface: 559.111	Positive charged surface: 373.08	Negative charged surface: 186.031	Volume: 305.375
Hydrophobic surface: 531.681	Hydrophilic surface: 27.43

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02474181
NCID-ZINC05551053