MMsINC Database Search


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MMsINC code: MMs02677950

Type: Neutral
Formula: C₁₅H₁₇NO₂

SMILES:

OCC(NC(=O)c1c2c(ccc1)cccc2)CC

InChI:

InChI=1/C15H17NO2/c1-2-12(10-17)16-15(18)14-9-5-7-11-6-3-4-8-13(11)14/h3-9,12,17H,2,10H2,1H3,(H,16,18)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.5108 kcal/mol

Physical Properties
Molecular Weight: 243.306 g/mol	logS: -3.73533	SlogP: 2.3405	Reactive groups: 0

Topological Properties
Globularity: 0.121869	Sterimol/B1: 2.10411	Sterimol/B2: 4.44653	Sterimol/B3: 5.2701
Sterimol/B4: 6.42551	Sterimol/L: 13.5132

Surface and Volume Properties
Accessible surface: 486.995	Positive charged surface: 301.327	Negative charged surface: 174.157	Volume: 248.5
Hydrophobic surface: 396.82	Hydrophilic surface: 90.175

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