MMsINC Database Search


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MMsINC code: MMs00001359

Type: Neutral
Formula: C₁₅H₁₇NO₂

SMILES:

O(C(=O)CC(N)c1c2c(ccc1)cccc2)CC

InChI:

InChI=1/C15H17NO2/c1-2-18-15(17)10-14(16)13-9-5-7-11-6-3-4-8-12(11)13/h3-9,14H,2,10,16H2,1H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.2794 kcal/mol

Physical Properties
Molecular Weight: 243.306 g/mol	logS: -3.54498	SlogP: 2.8883	Reactive groups: 1

Topological Properties
Globularity: 0.0651675	Sterimol/B1: 2.31471	Sterimol/B2: 4.17389	Sterimol/B3: 4.25475
Sterimol/B4: 5.34418	Sterimol/L: 14.8626

Surface and Volume Properties
Accessible surface: 481.541	Positive charged surface: 302.334	Negative charged surface: 170.594	Volume: 247.875
Hydrophobic surface: 379.28	Hydrophilic surface: 102.261

Pharmacophoric Properties
Hydrogen bond donors: 1	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.