MMsINC Database Search


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MMsINC code: MMs00681462

Type: Neutral
Formula: C₂₃H₂₃NO

SMILES:

O=C(N1CCC(CC1)Cc1ccccc1)c1cc2c(cc1)cccc2

InChI:

InChI=1/C23H23NO/c25-23(22-11-10-20-8-4-5-9-21(20)17-22)24-14-12-19(13-15-24)16-18-6-2-1-3-7-18/h1-11,17,19H,12-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.468 kcal/mol

Physical Properties
Molecular Weight: 329.443 g/mol	logS: -6.07443	SlogP: 4.93467	Reactive groups: 0

Topological Properties
Globularity: 0.048077	Sterimol/B1: 3.29051	Sterimol/B2: 4.01491	Sterimol/B3: 4.24038
Sterimol/B4: 4.87366	Sterimol/L: 18.8256

Surface and Volume Properties
Accessible surface: 596.801	Positive charged surface: 361.084	Negative charged surface: 226.326	Volume: 342.625
Hydrophobic surface: 563.905	Hydrophilic surface: 32.896

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.