MMsINC Database Search


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MMsINC code: MMs00447199

Type: Neutral
Formula: C₁₈H₁₉NO

SMILES:

OC1(C2CCN(C1)c1c2cccc1)Cc1ccccc1

InChI:

InChI=1/C18H19NO/c20-18(12-14-6-2-1-3-7-14)13-19-11-10-16(18)15-8-4-5-9-17(15)19/h1-9,16,20H,10-13H2/t16-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=153.909 kcal/mol

Physical Properties
Molecular Weight: 265.356 g/mol	logS: -3.34816	SlogP: 2.96767	Reactive groups: 0

Topological Properties
Globularity: 0.183241	Sterimol/B1: 3.16375	Sterimol/B2: 3.40507	Sterimol/B3: 4.69461
Sterimol/B4: 4.80071	Sterimol/L: 13.8442

Surface and Volume Properties
Accessible surface: 477.5	Positive charged surface: 305.99	Negative charged surface: 171.51	Volume: 270.25
Hydrophobic surface: 433.542	Hydrophilic surface: 43.958

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: no related molecules available.