MMsINC Database Search


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MMsINC code: MMs02253717

Type: Neutral
Formula: C₁₆H₁₉N₃O

SMILES:

O=C(NN)C(C(Nc1ccccc1)c1ccccc1)C

InChI:

InChI=1/C16H19N3O/c1-12(16(20)19-17)15(13-8-4-2-5-9-13)18-14-10-6-3-7-11-14/h2-12,15,18H,17H2,1H3,(H,19,20)/t12-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.2823 kcal/mol

Physical Properties
Molecular Weight: 269.348 g/mol	logS: -3.29142	SlogP: 2.5613	Reactive groups: 0

Topological Properties
Globularity: 0.191503	Sterimol/B1: 2.02968	Sterimol/B2: 3.73727	Sterimol/B3: 4.40744
Sterimol/B4: 9.00546	Sterimol/L: 14.3224

Surface and Volume Properties
Accessible surface: 514.91	Positive charged surface: 313.996	Negative charged surface: 200.914	Volume: 276.375
Hydrophobic surface: 384.663	Hydrophilic surface: 130.247

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.