MMsINC Database Search


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MMsINC code: MMs02159268

Type: Neutral
Formula: C₁₇H₁₉N₃O₂

SMILES:

O=C(NNC(=O)C(CC)c1ccccc1)c1ccccc1N

InChI:

InChI=1/C17H19N3O2/c1-2-13(12-8-4-3-5-9-12)16(21)19-20-17(22)14-10-6-7-11-15(14)18/h3-11,13H,2,18H2,1H3,(H,19,21)(H,20,22)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.0901 kcal/mol

Physical Properties
Molecular Weight: 297.358 g/mol	logS: -4.08274	SlogP: 2.2236	Reactive groups: 0

Topological Properties
Globularity: 0.0408471	Sterimol/B1: 2.23664	Sterimol/B2: 2.8914	Sterimol/B3: 4.20004
Sterimol/B4: 7.33165	Sterimol/L: 16.5068

Surface and Volume Properties
Accessible surface: 555.843	Positive charged surface: 335.015	Negative charged surface: 220.828	Volume: 294.625
Hydrophobic surface: 406.474	Hydrophilic surface: 149.369

Pharmacophoric Properties
Hydrogen bond donors: 3	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.