MMsINC Database Search


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MMsINC code: MMs00047240

Type: Neutral
Formula: C₁₆H₂₁NO₂

SMILES:

O(C(=O)Cc1c2cc(ccc2[nH]c1C)C(C)C)CC

InChI:

InChI=1/C16H21NO2/c1-5-19-16(18)9-13-11(4)17-15-7-6-12(10(2)3)8-14(13)15/h6-8,10,17H,5,9H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.3458 kcal/mol

Physical Properties
Molecular Weight: 259.349 g/mol	logS: -4.26294	SlogP: 3.70529	Reactive groups: 1

Topological Properties
Globularity: 0.0780271	Sterimol/B1: 2.21377	Sterimol/B2: 3.12852	Sterimol/B3: 3.68805
Sterimol/B4: 8.27489	Sterimol/L: 14.3441

Surface and Volume Properties
Accessible surface: 535	Positive charged surface: 368.578	Negative charged surface: 163.178	Volume: 275.5
Hydrophobic surface: 414.132	Hydrophilic surface: 120.868

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.