MMsINC Database Search


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MMsINC code: MMs02140829

Type: Neutral
Formula: C₁₉H₂₄N₄O₂

SMILES:

O(C)c1ccc(cc1)C(=O)N1CCN(CC1)c1ncc(cn1)CCC

InChI:

InChI=1/C19H24N4O2/c1-3-4-15-13-20-19(21-14-15)23-11-9-22(10-12-23)18(24)16-5-7-17(25-2)8-6-16/h5-8,13-14H,3-4,9-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.852 kcal/mol

Physical Properties
Molecular Weight: 340.427 g/mol	logS: -4.0415	SlogP: 2.40007	Reactive groups: 0

Topological Properties
Globularity: 0.0532415	Sterimol/B1: 3.29325	Sterimol/B2: 3.39621	Sterimol/B3: 4.47552
Sterimol/B4: 6.40488	Sterimol/L: 19.6391

Surface and Volume Properties
Accessible surface: 630.488	Positive charged surface: 485.761	Negative charged surface: 144.727	Volume: 339.5
Hydrophobic surface: 529.582	Hydrophilic surface: 100.906

Pharmacophoric Properties
Hydrogen bond donors: 0	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.