MMsINC Database Search


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MMsINC code: MMs01936719

Type: Neutral
Formula: C₂₄H₁₉N₃O

SMILES:

O=C1N(CCc2c3c([nH]c2)cccc3)C(=Nc2c1cccc2)c1ccccc1

InChI:

InChI=1/C24H19N3O/c28-24-20-11-5-7-13-22(20)26-23(17-8-2-1-3-9-17)27(24)15-14-18-16-25-21-12-6-4-10-19(18)21/h1-13,16,25H,14-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.4616 kcal/mol

Physical Properties
Molecular Weight: 365.436 g/mol	logS: -5.97263	SlogP: 4.94467	Reactive groups: 0

Topological Properties
Globularity: 0.0509164	Sterimol/B1: 2.47704	Sterimol/B2: 3.39449	Sterimol/B3: 3.43048
Sterimol/B4: 10.3225	Sterimol/L: 16.6057

Surface and Volume Properties
Accessible surface: 613.624	Positive charged surface: 350.135	Negative charged surface: 259.292	Volume: 362.125
Hydrophobic surface: 532.938	Hydrophilic surface: 80.686

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 0

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Ions/Tautomers related molecules: no related molecules available.