MMsINC Database Search


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MMsINC code: MMs01271725

Type: Neutral
Formula: C₁₈H₁₉N₃O₂

SMILES:

O=C(C)c1ccc(N2CCN(CC2)C(=O)c2ncccc2)cc1

InChI:

InChI=1/C18H19N3O2/c1-14(22)15-5-7-16(8-6-15)20-10-12-21(13-11-20)18(23)17-4-2-3-9-19-17/h2-9H,10-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=178.751 kcal/mol

Physical Properties
Molecular Weight: 309.369 g/mol	logS: -2.50266	SlogP: 2.2466	Reactive groups: 0

Topological Properties
Globularity: 0.0627717	Sterimol/B1: 2.50723	Sterimol/B2: 4.20437	Sterimol/B3: 4.59712
Sterimol/B4: 4.89305	Sterimol/L: 17.5036

Surface and Volume Properties
Accessible surface: 547.986	Positive charged surface: 360.987	Negative charged surface: 186.999	Volume: 301.875
Hydrophobic surface: 453.81	Hydrophilic surface: 94.176

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.