MMsINC Database Search


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MMsINC code: MMs00262713

Type: Neutral
Formula: C₂₅H₁₉N₃O

SMILES:

O=C1Nc2c(N=C1c1ccccc1NCc1ccccc1)cc1c(c2)cccc1

InChI:

InChI=1/C25H19N3O/c29-25-24(27-22-14-18-10-4-5-11-19(18)15-23(22)28-25)20-12-6-7-13-21(20)26-16-17-8-2-1-3-9-17/h1-15,26H,16H2,(H,28,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.852 kcal/mol

Physical Properties
Molecular Weight: 377.447 g/mol	logS: -7.40159	SlogP: 5.7912	Reactive groups: 0

Topological Properties
Globularity: 0.113631	Sterimol/B1: 2.55595	Sterimol/B2: 3.59044	Sterimol/B3: 4.61595
Sterimol/B4: 11.6148	Sterimol/L: 14.988

Surface and Volume Properties
Accessible surface: 658.139	Positive charged surface: 361.395	Negative charged surface: 285.673	Volume: 370.75
Hydrophobic surface: 589.523	Hydrophilic surface: 68.616

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.