MMsINC Database Search


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MMsINC code: MMs03304033

Type: Neutral
Formula: C₁₅H₂₁NO

SMILES:

O=C(N1C(CCCC1C)C)c1ccccc1C

InChI:

InChI=1/C15H21NO/c1-11-7-4-5-10-14(11)15(17)16-12(2)8-6-9-13(16)3/h4-5,7,10,12-13H,6,8-9H2,1-3H3/t12-,13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=167.794 kcal/mol

Physical Properties
Molecular Weight: 231.339 g/mol	logS: -3.30751	SlogP: 3.39812	Reactive groups: 0

Topological Properties
Globularity: 0.237718	Sterimol/B1: 2.14175	Sterimol/B2: 3.0081	Sterimol/B3: 5.78288
Sterimol/B4: 5.85693	Sterimol/L: 12.3996

Surface and Volume Properties
Accessible surface: 436.249	Positive charged surface: 294.207	Negative charged surface: 142.041	Volume: 243.875
Hydrophobic surface: 394.043	Hydrophilic surface: 42.206

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.