MMsINC Database Search


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MMsINC code: MMs03054932

Type: Neutral
Formula: C₁₆H₂₃NO

SMILES:

O(CC)c1cc2CC(Nc2cc1)C1CCCCC1

InChI:

InChI=1/C16H23NO/c1-2-18-14-8-9-15-13(10-14)11-16(17-15)12-6-4-3-5-7-12/h8-10,12,16-17H,2-7,11H2,1H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.2029 kcal/mol

Physical Properties
Molecular Weight: 245.366 g/mol	logS: -3.91717	SlogP: 4.00217	Reactive groups: 0

Topological Properties
Globularity: 0.0908205	Sterimol/B1: 2.94728	Sterimol/B2: 3.51718	Sterimol/B3: 4.69116
Sterimol/B4: 4.77448	Sterimol/L: 16.0486

Surface and Volume Properties
Accessible surface: 501.728	Positive charged surface: 379.351	Negative charged surface: 122.377	Volume: 263.875
Hydrophobic surface: 453.848	Hydrophilic surface: 47.88

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

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.