MMsINC Database Search


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MMsINC code: MMs00459048

Type: Neutral
Formula: C₁₆H₁₉NO₂

SMILES:

OC=1c2c3N(CCCc3ccc2)C(=O)C=1CCCC

InChI:

InChI=1/C16H19NO2/c1-2-3-8-13-15(18)12-9-4-6-11-7-5-10-17(14(11)12)16(13)19/h4,6,9,18H,2-3,5,7-8,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.4797 kcal/mol

Physical Properties
Molecular Weight: 257.333 g/mol	logS: -3.73153	SlogP: 3.43867	Reactive groups: 0

Topological Properties
Globularity: 0.0617866	Sterimol/B1: 2.13973	Sterimol/B2: 4.22149	Sterimol/B3: 4.2916
Sterimol/B4: 5.40489	Sterimol/L: 14.5277

Surface and Volume Properties
Accessible surface: 482.708	Positive charged surface: 340.568	Negative charged surface: 142.14	Volume: 258.875
Hydrophobic surface: 400.257	Hydrophilic surface: 82.451

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.