MMsINC Database Search


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MMsINC code: MMs00080015

Type: Neutral
Formula: C₁₈H₁₉NO

SMILES:

O=C1Nc2c(cc(C)c(c2)C)C(C1)c1ccccc1C

InChI:

InChI=1/C18H19NO/c1-11-6-4-5-7-14(11)15-10-18(20)19-17-9-13(3)12(2)8-16(15)17/h4-9,15H,10H2,1-3H3,(H,19,20)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3645 kcal/mol

Physical Properties
Molecular Weight: 265.356 g/mol	logS: -4.71698	SlogP: 4.08596	Reactive groups: 0

Topological Properties
Globularity: 0.223201	Sterimol/B1: 2.43875	Sterimol/B2: 3.47163	Sterimol/B3: 5.45078
Sterimol/B4: 7.3535	Sterimol/L: 12.4806

Surface and Volume Properties
Accessible surface: 492.557	Positive charged surface: 289.283	Negative charged surface: 203.274	Volume: 275.375
Hydrophobic surface: 430.197	Hydrophilic surface: 62.36

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.