MMsINC Database Search


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MMsINC code: MMs01381018

Type: Neutral
Formula: C₂₂H₂₁NO

SMILES:

O=C(NC1CCCc2c1cccc2)Cc1c2c(ccc1)cccc2

InChI:

InChI=1/C22H21NO/c24-22(15-18-11-5-9-16-7-1-3-12-19(16)18)23-21-14-6-10-17-8-2-4-13-20(17)21/h1-5,7-9,11-13,21H,6,10,14-15H2,(H,23,24)/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.4676 kcal/mol

Physical Properties
Molecular Weight: 315.416 g/mol	logS: -6.13912	SlogP: 4.67154	Reactive groups: 0

Topological Properties
Globularity: 0.0604156	Sterimol/B1: 2.10914	Sterimol/B2: 3.13264	Sterimol/B3: 4.81844
Sterimol/B4: 6.94001	Sterimol/L: 15.2724

Surface and Volume Properties
Accessible surface: 576.253	Positive charged surface: 345.997	Negative charged surface: 221.414	Volume: 324.875
Hydrophobic surface: 548.688	Hydrophilic surface: 27.565

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.