MMsINC Database Search


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MMsINC code: MMs02662055

Type: Neutral
Formula: C₁₆H₂₁NO

SMILES:

O=C(NCCC=1CCCCC=1)c1ccccc1C

InChI:

InChI=1/C16H21NO/c1-13-7-5-6-10-15(13)16(18)17-12-11-14-8-3-2-4-9-14/h5-8,10H,2-4,9,11-12H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.6936 kcal/mol

Physical Properties
Molecular Weight: 243.35 g/mol	logS: -3.97228	SlogP: 3.61532	Reactive groups: 0

Topological Properties
Globularity: 0.0495629	Sterimol/B1: 2.03102	Sterimol/B2: 3.18427	Sterimol/B3: 3.67683
Sterimol/B4: 6.75283	Sterimol/L: 16.4339

Surface and Volume Properties
Accessible surface: 507.929	Positive charged surface: 349.861	Negative charged surface: 158.067	Volume: 262.25
Hydrophobic surface: 465.123	Hydrophilic surface: 42.806

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.