MMsINC Database Search


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MMsINC code: MMs02307245

Type: Neutral
Formula: C₁₉H₂₅NO

SMILES:

OC(C(CN(CC)CC)c1ccccc1)c1ccccc1

InChI:

InChI=1/C19H25NO/c1-3-20(4-2)15-18(16-11-7-5-8-12-16)19(21)17-13-9-6-10-14-17/h5-14,18-19,21H,3-4,15H2,1-2H3/t18-,19+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.6748 kcal/mol

Physical Properties
Molecular Weight: 283.415 g/mol	logS: -3.41214	SlogP: 3.9411	Reactive groups: 0

Topological Properties
Globularity: 0.222721	Sterimol/B1: 2.70006	Sterimol/B2: 3.12321	Sterimol/B3: 4.75876
Sterimol/B4: 7.53195	Sterimol/L: 13.9217

Surface and Volume Properties
Accessible surface: 534.531	Positive charged surface: 340.461	Negative charged surface: 194.07	Volume: 311.625
Hydrophobic surface: 462.53	Hydrophilic surface: 72.001

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs02307246
NCID-ZINC01671246