MMsINC Database Search


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MMsINC code: MMs00414847

Type: Neutral
Formula: C₁₉H₂₂N₄O₃

SMILES:

O1CCOc2c1cc(NC(=O)C1CCN(CC1)c1nc(ccn1)C)cc2

InChI:

InChI=1/C19H22N4O3/c1-13-4-7-20-19(21-13)23-8-5-14(6-9-23)18(24)22-15-2-3-16-17(12-15)26-11-10-25-16/h2-4,7,12,14H,5-6,8-11H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.6617 kcal/mol

Physical Properties
Molecular Weight: 354.41 g/mol	logS: -3.68517	SlogP: 2.41132	Reactive groups: 0

Topological Properties
Globularity: 0.0192788	Sterimol/B1: 2.24556	Sterimol/B2: 2.53492	Sterimol/B3: 3.53754
Sterimol/B4: 6.96112	Sterimol/L: 20.2277

Surface and Volume Properties
Accessible surface: 623.501	Positive charged surface: 477.586	Negative charged surface: 145.915	Volume: 335.75
Hydrophobic surface: 538.69	Hydrophilic surface: 84.811

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.