MMsINC Database Search


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MMsINC code: MMs03240723

Type: Neutral
Formula: C₁₄H₁₆N₂O

SMILES:

OC(c1ccc(N(C)C)cc1)c1ncccc1

InChI:

InChI=1/C14H16N2O/c1-16(2)12-8-6-11(7-9-12)14(17)13-5-3-4-10-15-13/h3-10,14,17H,1-2H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.4599 kcal/mol

Physical Properties
Molecular Weight: 228.295 g/mol	logS: -1.74599	SlogP: 2.3248	Reactive groups: 0

Topological Properties
Globularity: 0.130331	Sterimol/B1: 3.05749	Sterimol/B2: 3.73743	Sterimol/B3: 3.90419
Sterimol/B4: 4.77957	Sterimol/L: 13.8356

Surface and Volume Properties
Accessible surface: 462.154	Positive charged surface: 332.902	Negative charged surface: 129.252	Volume: 237.375
Hydrophobic surface: 421.197	Hydrophilic surface: 40.957

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.