MMsINC Database Search


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MMsINC code: MMs02931295

Type: Neutral
Formula: C₂₀H₂₃NO

SMILES:

O=C(N1CC(CC(C1)C)C)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C20H23NO/c1-15-12-16(2)14-21(13-15)20(22)19-10-8-18(9-11-19)17-6-4-3-5-7-17/h3-11,15-16H,12-14H2,1-2H3/t15-,16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.1291 kcal/mol

Physical Properties
Molecular Weight: 293.41 g/mol	logS: -5.00909	SlogP: 4.4717	Reactive groups: 0

Topological Properties
Globularity: 0.0542018	Sterimol/B1: 2.00045	Sterimol/B2: 2.28864	Sterimol/B3: 4.23154
Sterimol/B4: 7.30612	Sterimol/L: 17.4891

Surface and Volume Properties
Accessible surface: 564.872	Positive charged surface: 342.028	Negative charged surface: 212.628	Volume: 310.375
Hydrophobic surface: 488.805	Hydrophilic surface: 76.067

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

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.