MMsINC Database Search


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MMsINC code: MMs03007410

Type: Neutral
Formula: C₂₃H₂₃NO

SMILES:

O=C(N1CCC(CC1)Cc1ccccc1)c1c2c(ccc1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.1059 kcal/mol

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

Topological Properties
Globularity: 0.139619	Sterimol/B1: 2.54478	Sterimol/B2: 4.31451	Sterimol/B3: 4.80448
Sterimol/B4: 7.44733	Sterimol/L: 16.0599

Surface and Volume Properties
Accessible surface: 594.367	Positive charged surface: 358.432	Negative charged surface: 227.556	Volume: 342.875
Hydrophobic surface: 568.857	Hydrophilic surface: 25.51

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.