MMsINC Database Search


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MMsINC code: MMs02274123

Type: Neutral
Formula: C₁₉H₂₀N₄O₂

SMILES:

O=C(Nc1ccc(cc1)Cc1ccc(NC(=O)N2CC2)cc1)N1CC1

InChI:

InChI=1/C19H20N4O2/c24-18(22-9-10-22)20-16-5-1-14(2-6-16)13-15-3-7-17(8-4-15)21-19(25)23-11-12-23/h1-8H,9-13H2,(H,20,24)(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.938 kcal/mol

Physical Properties
Molecular Weight: 336.395 g/mol	logS: -3.67358	SlogP: 2.97237	Reactive groups: 1

Topological Properties
Globularity: 0.0587116	Sterimol/B1: 3.09432	Sterimol/B2: 3.39416	Sterimol/B3: 4.89627
Sterimol/B4: 6.27284	Sterimol/L: 20.7279

Surface and Volume Properties
Accessible surface: 643.647	Positive charged surface: 399.071	Negative charged surface: 244.576	Volume: 331.875
Hydrophobic surface: 535.656	Hydrophilic surface: 107.991

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.