MMsINC Database Search


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MMsINC code: MMs00733949

Type: Neutral
Formula: C₁₅H₁₆N₂O₂

SMILES:

O(C(C(=O)Nc1ncccc1C)C)c1ccccc1

InChI:

InChI=1/C15H16N2O2/c1-11-7-6-10-16-14(11)17-15(18)12(2)19-13-8-4-3-5-9-13/h3-10,12H,1-2H3,(H,16,17,18)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.8494 kcal/mol

Physical Properties
Molecular Weight: 256.305 g/mol	logS: -2.97249	SlogP: 2.79602	Reactive groups: 0

Topological Properties
Globularity: 0.0414965	Sterimol/B1: 1.969	Sterimol/B2: 2.52825	Sterimol/B3: 4.39049
Sterimol/B4: 6.76434	Sterimol/L: 15.903

Surface and Volume Properties
Accessible surface: 503.621	Positive charged surface: 311.536	Negative charged surface: 192.085	Volume: 255.625
Hydrophobic surface: 430.22	Hydrophilic surface: 73.401

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