MMsINC Database Search


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MMsINC code: MMs03054924

Type: Neutral
Formula: C₁₈H₂₁NO

SMILES:

O(CC)c1cc2CC(Nc2cc1)c1ccc(cc1)CC

InChI:

InChI=1/C18H21NO/c1-3-13-5-7-14(8-6-13)18-12-15-11-16(20-4-2)9-10-17(15)19-18/h5-11,18-19H,3-4,12H2,1-2H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.6244 kcal/mol

Physical Properties
Molecular Weight: 267.372 g/mol	logS: -4.49984	SlogP: 4.45244	Reactive groups: 0

Topological Properties
Globularity: 0.062167	Sterimol/B1: 2.20328	Sterimol/B2: 3.70543	Sterimol/B3: 3.90687
Sterimol/B4: 5.77278	Sterimol/L: 18.0761

Surface and Volume Properties
Accessible surface: 555.685	Positive charged surface: 376.415	Negative charged surface: 179.271	Volume: 286.875
Hydrophobic surface: 476.982	Hydrophilic surface: 78.703

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.