MMsINC Database Search


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MMsINC code: MMs00114785

Type: Neutral
Formula: C₁₅H₂₁NO

SMILES:

O=C(NC1CCCCCC1)c1ccccc1C

InChI:

InChI=1/C15H21NO/c1-12-8-6-7-11-14(12)15(17)16-13-9-4-2-3-5-10-13/h6-8,11,13H,2-5,9-10H2,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0193 kcal/mol

Physical Properties
Molecular Weight: 231.339 g/mol	logS: -3.99129	SlogP: 3.44762	Reactive groups: 0

Topological Properties
Globularity: 0.0730032	Sterimol/B1: 2.05544	Sterimol/B2: 2.88298	Sterimol/B3: 4.14793
Sterimol/B4: 6.54174	Sterimol/L: 14.5047

Surface and Volume Properties
Accessible surface: 466.844	Positive charged surface: 319.569	Negative charged surface: 147.274	Volume: 247.5
Hydrophobic surface: 445.127	Hydrophilic surface: 21.717

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.