MMsINC Database Search


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MMsINC code: MMs00802977

Type: Neutral
Formula: C₁₈H₁₇NO₂

SMILES:

o1c2c(cc1C(=O)N1CCCCC1)c1c(cc2)cccc1

InChI:

InChI=1/C18H17NO2/c20-18(19-10-4-1-5-11-19)17-12-15-14-7-3-2-6-13(14)8-9-16(15)21-17/h2-3,6-9,12H,1,4-5,10-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.6263 kcal/mol

Physical Properties
Molecular Weight: 279.339 g/mol	logS: -5.6553	SlogP: 4.2121	Reactive groups: 0

Topological Properties
Globularity: 0.026889	Sterimol/B1: 2.74577	Sterimol/B2: 3.29284	Sterimol/B3: 4.03226
Sterimol/B4: 4.79907	Sterimol/L: 16.0437

Surface and Volume Properties
Accessible surface: 512.291	Positive charged surface: 322.063	Negative charged surface: 173.31	Volume: 275.25
Hydrophobic surface: 477.537	Hydrophilic surface: 34.754

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.