MMsINC Database Search


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MMsINC code: MMs02110154

Type: Neutral
Formula: C₁₄H₁₅NO₂

SMILES:

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

InChI:

InChI=1/C14H15NO2/c1-17-14(16)9-13(15)12-8-4-6-10-5-2-3-7-11(10)12/h2-8,13H,9,15H2,1H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.4882 kcal/mol

Physical Properties
Molecular Weight: 229.279 g/mol	logS: -3.21777	SlogP: 2.4982	Reactive groups: 1

Topological Properties
Globularity: 0.0585215	Sterimol/B1: 2.33017	Sterimol/B2: 3.86596	Sterimol/B3: 4.15292
Sterimol/B4: 5.75748	Sterimol/L: 13.6451

Surface and Volume Properties
Accessible surface: 448.46	Positive charged surface: 282.99	Negative charged surface: 157.587	Volume: 230.125
Hydrophobic surface: 369.339	Hydrophilic surface: 79.121

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.