MMsINC Database Search


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MMsINC code: MMs03842984

Type: Neutral
Formula: C₁₉H₁₉NO

SMILES:

o1c(ccc1CNC(C)c1ccccc1)-c1ccccc1

InChI:

InChI=1/C19H19NO/c1-15(16-8-4-2-5-9-16)20-14-18-12-13-19(21-18)17-10-6-3-7-11-17/h2-13,15,20H,14H2,1H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.7375 kcal/mol

Physical Properties
Molecular Weight: 277.367 g/mol	logS: -5.36724	SlogP: 5.1593	Reactive groups: 0

Topological Properties
Globularity: 0.0934164	Sterimol/B1: 2.07624	Sterimol/B2: 3.92804	Sterimol/B3: 4.48934
Sterimol/B4: 6.13101	Sterimol/L: 17.5479

Surface and Volume Properties
Accessible surface: 573.396	Positive charged surface: 325.062	Negative charged surface: 248.335	Volume: 293.875
Hydrophobic surface: 532.793	Hydrophilic surface: 40.603

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs03842985
PUBCHEM-ZINC06697130