MMsINC Database Search


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MMsINC code: MMs00767091

Type: Neutral
Formula: C₁₉H₁₉N₃O₂

SMILES:

o1c2c(cccc2)c(C)c1C(=O)N1CCN(CC1)c1ncccc1

InChI:

InChI=1/C19H19N3O2/c1-14-15-6-2-3-7-16(15)24-18(14)19(23)22-12-10-21(11-13-22)17-8-4-5-9-20-17/h2-9H,10-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.622 kcal/mol

Physical Properties
Molecular Weight: 321.38 g/mol	logS: -4.10745	SlogP: 3.09862	Reactive groups: 0

Topological Properties
Globularity: 0.046993	Sterimol/B1: 2.09854	Sterimol/B2: 2.43559	Sterimol/B3: 4.5241
Sterimol/B4: 7.6053	Sterimol/L: 17.252

Surface and Volume Properties
Accessible surface: 574.658	Positive charged surface: 395.973	Negative charged surface: 172.963	Volume: 311.5
Hydrophobic surface: 525.969	Hydrophilic surface: 48.689

Pharmacophoric Properties
Hydrogen bond donors: 0	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.