MMsINC Database Search


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MMsINC code: MMs00584469

Type: Neutral
Formula: C₁₅H₁₆N₂O

SMILES:

O=C(NC(C)c1ccccc1)c1cc(N)ccc1

InChI:

InChI=1/C15H16N2O/c1-11(12-6-3-2-4-7-12)17-15(18)13-8-5-9-14(16)10-13/h2-11H,16H2,1H3,(H,17,18)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.398 kcal/mol

Physical Properties
Molecular Weight: 240.306 g/mol	logS: -3.347	SlogP: 2.8553	Reactive groups: 0

Topological Properties
Globularity: 0.061423	Sterimol/B1: 2.13552	Sterimol/B2: 2.27262	Sterimol/B3: 4.84954
Sterimol/B4: 6.36705	Sterimol/L: 15.0583

Surface and Volume Properties
Accessible surface: 488.235	Positive charged surface: 284.195	Negative charged surface: 204.04	Volume: 246.125
Hydrophobic surface: 373.324	Hydrophilic surface: 114.911

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.