MMsINC Database Search


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MMsINC code: MMs03039566

Type: Neutral
Formula: C₁₄H₁₅NO₂

SMILES:

O(C(=O)C(N)c1cc2c(cc1)cccc2)CC

InChI:

InChI=1/C14H15NO2/c1-2-17-14(16)13(15)12-8-7-10-5-3-4-6-11(10)9-12/h3-9,13H,2,15H2,1H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.2121 kcal/mol

Physical Properties
Molecular Weight: 229.279 g/mol	logS: -3.66306	SlogP: 2.4982	Reactive groups: 0

Topological Properties
Globularity: 0.125049	Sterimol/B1: 2.04511	Sterimol/B2: 2.82687	Sterimol/B3: 4.01621
Sterimol/B4: 7.26435	Sterimol/L: 13.2295

Surface and Volume Properties
Accessible surface: 465.038	Positive charged surface: 284.252	Negative charged surface: 170.48	Volume: 230.375
Hydrophobic surface: 360.181	Hydrophilic surface: 104.857

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.