MMsINC Database Search


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MMsINC code: MMs02797892

Type: Neutral
Formula: C₁₉H₂₃N₃O

SMILES:

O=C(NC1CCCC1)c1cccnc1Nc1cc(ccc1C)C

InChI:

InChI=1/C19H23N3O/c1-13-9-10-14(2)17(12-13)22-18-16(8-5-11-20-18)19(23)21-15-6-3-4-7-15/h5,8-12,15H,3-4,6-7H2,1-2H3,(H,20,22)(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.4063 kcal/mol

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

Topological Properties
Globularity: 0.0499435	Sterimol/B1: 2.97118	Sterimol/B2: 4.15775	Sterimol/B3: 4.81702
Sterimol/B4: 6.44566	Sterimol/L: 16.7712

Surface and Volume Properties
Accessible surface: 579.066	Positive charged surface: 401.55	Negative charged surface: 177.516	Volume: 320.375
Hydrophobic surface: 544.828	Hydrophilic surface: 34.238

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.