MMsINC Database Search


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MMsINC code: MMs00227591

Type: Neutral
Formula: C₁₅H₁₆N₂O₂

SMILES:

O(C)c1ccc(cc1)CCC(=O)Nc1ncccc1

InChI:

InChI=1/C15H16N2O2/c1-19-13-8-5-12(6-9-13)7-10-15(18)17-14-4-2-3-11-16-14/h2-6,8-9,11H,7,10H2,1H3,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.6356 kcal/mol

Physical Properties
Molecular Weight: 256.305 g/mol	logS: -2.40176	SlogP: 2.66147	Reactive groups: 0

Topological Properties
Globularity: 0.044811	Sterimol/B1: 2.70814	Sterimol/B2: 2.99509	Sterimol/B3: 4.00461
Sterimol/B4: 4.40113	Sterimol/L: 18.3548

Surface and Volume Properties
Accessible surface: 518.358	Positive charged surface: 359.725	Negative charged surface: 158.632	Volume: 256.625
Hydrophobic surface: 446.916	Hydrophilic surface: 71.442

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.