MMsINC Database Search


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MMsINC code: MMs03429767

Type: Neutral
Formula: C₁₈H₁₉N₃O₂

SMILES:

o1c(cnc1CNC1=CC(CC)=C(NC1=O)C)-c1ccccc1

InChI:

InChI=1/C18H19N3O2/c1-3-13-9-15(18(22)21-12(13)2)19-11-17-20-10-16(23-17)14-7-5-4-6-8-14/h4-10,19H,3,11H2,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.9551 kcal/mol

Physical Properties
Molecular Weight: 309.369 g/mol	logS: -4.17059	SlogP: 3.3953	Reactive groups: 0

Topological Properties
Globularity: 0.0592811	Sterimol/B1: 2.32987	Sterimol/B2: 3.5886	Sterimol/B3: 5.14503
Sterimol/B4: 6.60515	Sterimol/L: 18.0483

Surface and Volume Properties
Accessible surface: 583.208	Positive charged surface: 376.515	Negative charged surface: 206.693	Volume: 306.125
Hydrophobic surface: 450.467	Hydrophilic surface: 132.741

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.