MMsINC Database Search


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MMsINC code: MMs02931570

Type: Neutral
Formula: C₂₁H₁₉N₃O

SMILES:

O=C/1N(NC(=C)\C\1=C\c1c2c([nH]c1)cccc2)c1ccc(cc1)CC

InChI:

InChI=1/C21H19N3O/c1-3-15-8-10-17(11-9-15)24-21(25)19(14(2)23-24)12-16-13-22-20-7-5-4-6-18(16)20/h4-13,22-23H,2-3H2,1H3/b19-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.056 kcal/mol

Physical Properties
Molecular Weight: 329.403 g/mol	logS: -5.45124	SlogP: 4.17877	Reactive groups: 1

Topological Properties
Globularity: 0.0306692	Sterimol/B1: 2.35459	Sterimol/B2: 3.54399	Sterimol/B3: 4.26508
Sterimol/B4: 5.23486	Sterimol/L: 19.6818

Surface and Volume Properties
Accessible surface: 595.91	Positive charged surface: 340.106	Negative charged surface: 251.707	Volume: 328
Hydrophobic surface: 453.535	Hydrophilic surface: 142.375

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.