MMsINC Database Search


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MMsINC code: MMs02276291

Type: Neutral
Formula: C₁₉H₁₉N₃O

SMILES:

O(C)c1ccc(cc1)CN(Cc1ccccc1)c1ncccn1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.0362 kcal/mol

Physical Properties
Molecular Weight: 305.381 g/mol	logS: -4.40307	SlogP: 4.2248	Reactive groups: 0

Topological Properties
Globularity: 0.083728	Sterimol/B1: 2.62924	Sterimol/B2: 4.17103	Sterimol/B3: 4.41911
Sterimol/B4: 7.82639	Sterimol/L: 16.0583

Surface and Volume Properties
Accessible surface: 570.325	Positive charged surface: 393.803	Negative charged surface: 176.522	Volume: 313.5
Hydrophobic surface: 535.992	Hydrophilic surface: 34.333

Pharmacophoric Properties
Hydrogen bond donors: 0	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.