MMsINC Database Search


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MMsINC code: MMs00076523

Type: Neutral
Formula: C₁₉H₂₃N₃O₂

SMILES:

O(C)c1cc(Nc2ncccc2C(=O)NC2CCCCC2)ccc1

InChI:

InChI=1/C19H23N3O2/c1-24-16-10-5-9-15(13-16)21-18-17(11-6-12-20-18)19(23)22-14-7-3-2-4-8-14/h5-6,9-14H,2-4,7-8H2,1H3,(H,20,21)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.867 kcal/mol

Physical Properties
Molecular Weight: 325.412 g/mol	logS: -3.72597	SlogP: 3.8963	Reactive groups: 0

Topological Properties
Globularity: 0.0408163	Sterimol/B1: 2.47251	Sterimol/B2: 3.05688	Sterimol/B3: 3.93956
Sterimol/B4: 9.23229	Sterimol/L: 17.081

Surface and Volume Properties
Accessible surface: 604.328	Positive charged surface: 447.026	Negative charged surface: 157.302	Volume: 324.625
Hydrophobic surface: 548.357	Hydrophilic surface: 55.971

Pharmacophoric Properties
Hydrogen bond donors: 2	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.