MMsINC Database Search


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MMsINC code: MMs02609191

Type: Neutral
Formula: C₁₉H₁₉N₃O

SMILES:

O(C)c1ccc(cc1)-c1cnc(nc1)NCCc1ccccc1

InChI:

InChI=1/C19H19N3O/c1-23-18-9-7-16(8-10-18)17-13-21-19(22-14-17)20-12-11-15-5-3-2-4-6-15/h2-10,13-14H,11-12H2,1H3,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.6471 kcal/mol

Physical Properties
Molecular Weight: 305.381 g/mol	logS: -4.99207	SlogP: 3.80677	Reactive groups: 0

Topological Properties
Globularity: 0.0243138	Sterimol/B1: 3.61609	Sterimol/B2: 3.61921	Sterimol/B3: 4.07084
Sterimol/B4: 4.29934	Sterimol/L: 20.5734

Surface and Volume Properties
Accessible surface: 590.239	Positive charged surface: 393.389	Negative charged surface: 185.779	Volume: 310.5
Hydrophobic surface: 524.588	Hydrophilic surface: 65.651

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.