MMsINC Database Search


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MMsINC code: MMs00286048

Type: Neutral
Formula: C₂₁H₂₁NO

SMILES:

O=C(NCC(C)c1ccccc1)Cc1c2c(ccc1)cccc2

InChI:

InChI=1/C21H21NO/c1-16(17-8-3-2-4-9-17)15-22-21(23)14-19-12-7-11-18-10-5-6-13-20(18)19/h2-13,16H,14-15H2,1H3,(H,22,23)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.3995 kcal/mol

Physical Properties
Molecular Weight: 303.405 g/mol	logS: -5.5015	SlogP: 4.30217	Reactive groups: 0

Topological Properties
Globularity: 0.0854999	Sterimol/B1: 2.1286	Sterimol/B2: 4.06528	Sterimol/B3: 5.5406
Sterimol/B4: 5.68368	Sterimol/L: 16.7826

Surface and Volume Properties
Accessible surface: 589.435	Positive charged surface: 344.426	Negative charged surface: 236.672	Volume: 320.375
Hydrophobic surface: 536.159	Hydrophilic surface: 53.276

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.