MMsINC Database Search


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MMsINC code: MMs02216751

Type: Neutral
Formula: C₁₅H₂₁NO

SMILES:

O=C(NCCc1ccccc1)C1CCCCC1

InChI:

InChI=1/C15H21NO/c17-15(14-9-5-2-6-10-14)16-12-11-13-7-3-1-4-8-13/h1,3-4,7-8,14H,2,5-6,9-12H2,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.9151 kcal/mol

Physical Properties
Molecular Weight: 231.339 g/mol	logS: -3.447	SlogP: 2.92557	Reactive groups: 0

Topological Properties
Globularity: 0.0522974	Sterimol/B1: 2.74824	Sterimol/B2: 3.64487	Sterimol/B3: 3.84325
Sterimol/B4: 3.89248	Sterimol/L: 16.5302

Surface and Volume Properties
Accessible surface: 494.989	Positive charged surface: 345.329	Negative charged surface: 149.66	Volume: 251.375
Hydrophobic surface: 457.026	Hydrophilic surface: 37.963

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.