MMsINC Database Search


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MMsINC code: MMs02219627

Type: Neutral
Formula: C₁₈H₂₁NO

SMILES:

O=C(Nc1ccc(cc1)CCCCc1ccccc1)C

InChI:

InChI=1/C18H21NO/c1-15(20)19-18-13-11-17(12-14-18)10-6-5-9-16-7-3-2-4-8-16/h2-4,7-8,11-14H,5-6,9-10H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.9917 kcal/mol

Physical Properties
Molecular Weight: 267.372 g/mol	logS: -5.11607	SlogP: 4.21034	Reactive groups: 0

Topological Properties
Globularity: 0.0232213	Sterimol/B1: 2.72936	Sterimol/B2: 3.41585	Sterimol/B3: 3.53183
Sterimol/B4: 4.33544	Sterimol/L: 19.6365

Surface and Volume Properties
Accessible surface: 558.451	Positive charged surface: 348.481	Negative charged surface: 209.97	Volume: 287.25
Hydrophobic surface: 505.858	Hydrophilic surface: 52.593

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.