MMsINC Database Search


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MMsINC code: MMs02797953

Type: Neutral
Formula: C₁₉H₂₃N₃O

SMILES:

O=C(NC1CCCC1)c1ccc(nc1)Nc1cc(ccc1C)C

InChI:

InChI=1/C19H23N3O/c1-13-7-8-14(2)17(11-13)22-18-10-9-15(12-20-18)19(23)21-16-5-3-4-6-16/h7-12,16H,3-6H2,1-2H3,(H,20,22)(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.3881 kcal/mol

Physical Properties
Molecular Weight: 309.413 g/mol	logS: -3.79476	SlogP: 4.11444	Reactive groups: 0

Topological Properties
Globularity: 0.0383808	Sterimol/B1: 2.2325	Sterimol/B2: 2.63083	Sterimol/B3: 4.29302
Sterimol/B4: 8.6326	Sterimol/L: 16.7252

Surface and Volume Properties
Accessible surface: 597.245	Positive charged surface: 406.796	Negative charged surface: 190.449	Volume: 318.75
Hydrophobic surface: 545.023	Hydrophilic surface: 52.222

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