MMsINC Database Search


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MMsINC code: MMs02701909

Type: Neutral
Formula: C₁₉H₁₉N₃O

SMILES:

O=C(Nc1cc(ccc1C)-c1nc2c(nc1)cccc2)C(C)C

InChI:

InChI=1/C19H19N3O/c1-12(2)19(23)22-17-10-14(9-8-13(17)3)18-11-20-15-6-4-5-7-16(15)21-18/h4-12H,1-3H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.136 kcal/mol

Physical Properties
Molecular Weight: 305.381 g/mol	logS: -3.85272	SlogP: 4.19972	Reactive groups: 0

Topological Properties
Globularity: 0.0317535	Sterimol/B1: 2.92353	Sterimol/B2: 3.18229	Sterimol/B3: 3.45585
Sterimol/B4: 8.583	Sterimol/L: 15.0289

Surface and Volume Properties
Accessible surface: 572.807	Positive charged surface: 353.107	Negative charged surface: 214.107	Volume: 307.25
Hydrophobic surface: 467.716	Hydrophilic surface: 105.091

Pharmacophoric Properties
Hydrogen bond donors: 1	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.