MMsINC Database Search


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MMsINC code: MMs00447828

Type: Neutral
Formula: C₂₁H₂₁NO

SMILES:

O=C(NC(CCc1ccccc1)C)c1c2c(ccc1)cccc2

InChI:

InChI=1/C21H21NO/c1-16(14-15-17-8-3-2-4-9-17)22-21(23)20-13-7-11-18-10-5-6-12-19(18)20/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)=77.8279 kcal/mol

Physical Properties
Molecular Weight: 303.405 g/mol	logS: -5.76724	SlogP: 4.59087	Reactive groups: 0

Topological Properties
Globularity: 0.081143	Sterimol/B1: 2.28071	Sterimol/B2: 2.39751	Sterimol/B3: 5.42108
Sterimol/B4: 7.46085	Sterimol/L: 17.5225

Surface and Volume Properties
Accessible surface: 585.66	Positive charged surface: 331.204	Negative charged surface: 244.099	Volume: 317.75
Hydrophobic surface: 542.909	Hydrophilic surface: 42.751

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.