MMsINC Database Search


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MMsINC code: MMs00662356

Type: Neutral
Formula: C₂₃H₂₁NO

SMILES:

O=C(N1CC(CC1)c1ccccc1)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C23H21NO/c25-23(24-16-15-22(17-24)19-9-5-2-6-10-19)21-13-11-20(12-14-21)18-7-3-1-4-8-18/h1-14,22H,15-17H2/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=152.215 kcal/mol

Physical Properties
Molecular Weight: 327.427 g/mol	logS: -5.90594	SlogP: 4.9833	Reactive groups: 0

Topological Properties
Globularity: 0.0283682	Sterimol/B1: 3.45671	Sterimol/B2: 3.78083	Sterimol/B3: 3.91991
Sterimol/B4: 5.70149	Sterimol/L: 20.3265

Surface and Volume Properties
Accessible surface: 609.68	Positive charged surface: 335.383	Negative charged surface: 263.227	Volume: 338.25
Hydrophobic surface: 570.477	Hydrophilic surface: 39.203

Pharmacophoric Properties
Hydrogen bond donors: 0	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.