MMsINC Database Search


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MMsINC code: MMs01084635

Type: Neutral
Formula: C₁₈H₂₁NO

SMILES:

O=C(NC(C)c1ccccc1)c1c(cc(cc1C)C)C

InChI:

InChI=1/C18H21NO/c1-12-10-13(2)17(14(3)11-12)18(20)19-15(4)16-8-6-5-7-9-16/h5-11,15H,1-4H3,(H,19,20)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.6025 kcal/mol

Physical Properties
Molecular Weight: 267.372 g/mol	logS: -5.04788	SlogP: 4.19836	Reactive groups: 0

Topological Properties
Globularity: 0.126471	Sterimol/B1: 3.63946	Sterimol/B2: 3.67252	Sterimol/B3: 4.92867
Sterimol/B4: 5.56718	Sterimol/L: 15.2135

Surface and Volume Properties
Accessible surface: 536.414	Positive charged surface: 312.423	Negative charged surface: 223.992	Volume: 287.5
Hydrophobic surface: 491.9	Hydrophilic surface: 44.514

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.