MMsINC Database Search


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MMsINC code: MMs00802353

Type: Neutral
Formula: C₁₆H₁₉NO₂

SMILES:

O(C(=O)c1c2cc(cc3CCCn(c23)c1C)C)CC

InChI:

InChI=1/C16H19NO2/c1-4-19-16(18)14-11(3)17-7-5-6-12-8-10(2)9-13(14)15(12)17/h8-9H,4-7H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.318 kcal/mol

Physical Properties
Molecular Weight: 257.333 g/mol	logS: -3.45068	SlogP: 3.64741	Reactive groups: 0

Topological Properties
Globularity: 0.0755895	Sterimol/B1: 2.19608	Sterimol/B2: 4.87055	Sterimol/B3: 5.57711
Sterimol/B4: 5.61691	Sterimol/L: 13.8304

Surface and Volume Properties
Accessible surface: 507.398	Positive charged surface: 340.03	Negative charged surface: 161.865	Volume: 263.125
Hydrophobic surface: 446.548	Hydrophilic surface: 60.85

Pharmacophoric Properties
Hydrogen bond donors: 0	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.