MMsINC Database Search


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MMsINC code: MMs02133433

Type: Neutral
Formula: C₁₄H₁₆N₂O₂

SMILES:

O(C(=O)c1ccc(-n2nc(cc2C)C)cc1)CC

InChI:

InChI=1/C14H16N2O2/c1-4-18-14(17)12-5-7-13(8-6-12)16-11(3)9-10(2)15-16/h5-9H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.3491 kcal/mol

Physical Properties
Molecular Weight: 244.294 g/mol	logS: -2.87451	SlogP: 2.66584	Reactive groups: 0

Topological Properties
Globularity: 0.0252203	Sterimol/B1: 2.68455	Sterimol/B2: 3.22712	Sterimol/B3: 3.56534
Sterimol/B4: 5.09535	Sterimol/L: 16.9413

Surface and Volume Properties
Accessible surface: 505.24	Positive charged surface: 309.312	Negative charged surface: 195.928	Volume: 247.625
Hydrophobic surface: 425.364	Hydrophilic surface: 79.876

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.