MMsINC Database Search


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MMsINC code: MMs02141739

Type: Neutral
Formula: C₁₆H₁₉N₃O

SMILES:

O=C(Nc1cc(cc(c1)C)C)Nc1nccc(c1)CC

InChI:

InChI=1/C16H19N3O/c1-4-13-5-6-17-15(10-13)19-16(20)18-14-8-11(2)7-12(3)9-14/h5-10H,4H2,1-3H3,(H2,17,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.4909 kcal/mol

Physical Properties
Molecular Weight: 269.348 g/mol	logS: -4.24215	SlogP: 3.90481	Reactive groups: 0

Topological Properties
Globularity: 0.0284378	Sterimol/B1: 2.21991	Sterimol/B2: 3.97631	Sterimol/B3: 4.19395
Sterimol/B4: 5.05427	Sterimol/L: 17.3992

Surface and Volume Properties
Accessible surface: 551.221	Positive charged surface: 375.087	Negative charged surface: 176.134	Volume: 275.875
Hydrophobic surface: 450.707	Hydrophilic surface: 100.514

Pharmacophoric Properties
Hydrogen bond donors: 2	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.