MMsINC Database Search


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MMsINC code: MMs00459657

Type: Neutral
Formula: C₂₃H₂₃NO₂

SMILES:

OC=1C=2CCCCC=2N(C(=O)C=1CCc1ccccc1)c1ccccc1

InChI:

InChI=1/C23H23NO2/c25-22-19-13-7-8-14-21(19)24(18-11-5-2-6-12-18)23(26)20(22)16-15-17-9-3-1-4-10-17/h1-6,9-12,25H,7-8,13-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.7857 kcal/mol

Physical Properties
Molecular Weight: 345.442 g/mol	logS: -5.05468	SlogP: 5.30617	Reactive groups: 0

Topological Properties
Globularity: 0.0569802	Sterimol/B1: 3.63033	Sterimol/B2: 3.69532	Sterimol/B3: 5.45241
Sterimol/B4: 6.45254	Sterimol/L: 16.0255

Surface and Volume Properties
Accessible surface: 615.836	Positive charged surface: 376.302	Negative charged surface: 239.535	Volume: 347.125
Hydrophobic surface: 570.195	Hydrophilic surface: 45.641

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.