MMsINC Database Search


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MMsINC code: MMs03321399

Type: Neutral
Formula: C₂₀H₂₃NO

SMILES:

O=C(N1CCCCC1)c1ccccc1CCc1ccccc1

InChI:

InChI=1/C20H23NO/c22-20(21-15-7-2-8-16-21)19-12-6-5-11-18(19)14-13-17-9-3-1-4-10-17/h1,3-6,9-12H,2,7-8,13-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.2848 kcal/mol

Physical Properties
Molecular Weight: 293.41 g/mol	logS: -4.67047	SlogP: 4.09784	Reactive groups: 0

Topological Properties
Globularity: 0.0768497	Sterimol/B1: 3.11792	Sterimol/B2: 3.313	Sterimol/B3: 3.80962
Sterimol/B4: 8.56448	Sterimol/L: 14.6481

Surface and Volume Properties
Accessible surface: 548.46	Positive charged surface: 344.448	Negative charged surface: 204.012	Volume: 312.375
Hydrophobic surface: 527.672	Hydrophilic surface: 20.788

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.