MMsINC Database Search


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MMsINC code: MMs00651598

Type: Neutral
Formula: C₂₀H₂₃NO

SMILES:

O=C(NCCC=1CCCCC=1)Cc1c2c(ccc1)cccc2

InChI:

InChI=1/C20H23NO/c22-20(21-14-13-16-7-2-1-3-8-16)15-18-11-6-10-17-9-4-5-12-19(17)18/h4-7,9-12H,1-3,8,13-15H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.8296 kcal/mol

Physical Properties
Molecular Weight: 293.41 g/mol	logS: -5.43771	SlogP: 4.38897	Reactive groups: 0

Topological Properties
Globularity: 0.0616221	Sterimol/B1: 2.425	Sterimol/B2: 3.1767	Sterimol/B3: 3.8745
Sterimol/B4: 7.1697	Sterimol/L: 16.8573

Surface and Volume Properties
Accessible surface: 586.276	Positive charged surface: 388.72	Negative charged surface: 188.715	Volume: 310.375
Hydrophobic surface: 534.292	Hydrophilic surface: 51.984

Pharmacophoric Properties
Hydrogen bond donors: 1	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.