MMsINC Database Search


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MMsINC code: MMs01205713

Type: Neutral
Formula: C₁₉H₁₉N₃O

SMILES:

O=C(NCC)c1cnn(Cc2ccccc2)c1-c1ccccc1

InChI:

InChI=1/C19H19N3O/c1-2-20-19(23)17-13-21-22(14-15-9-5-3-6-10-15)18(17)16-11-7-4-8-12-16/h3-13H,2,14H2,1H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.146 kcal/mol

Physical Properties
Molecular Weight: 305.381 g/mol	logS: -4.35135	SlogP: 3.6145	Reactive groups: 0

Topological Properties
Globularity: 0.13662	Sterimol/B1: 3.56178	Sterimol/B2: 3.89505	Sterimol/B3: 4.50261
Sterimol/B4: 7.70046	Sterimol/L: 15.1138

Surface and Volume Properties
Accessible surface: 562.997	Positive charged surface: 360.716	Negative charged surface: 202.281	Volume: 310.125
Hydrophobic surface: 485.799	Hydrophilic surface: 77.198

Pharmacophoric Properties
Hydrogen bond donors: 1	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.