MMsINC Database Search


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MMsINC code: MMs01302735

Type: Neutral
Formula: C₂₄H₁₇N₃O

SMILES:

O=C(\N=C\1/N(Cc2c/1cccc2)c1cc2c(cc1)cccc2)c1ccncc1

InChI:

InChI=1/C24H17N3O/c28-24(18-11-13-25-14-12-18)26-23-22-8-4-3-7-20(22)16-27(23)21-10-9-17-5-1-2-6-19(17)15-21/h1-15H,16H2/b26-23-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.049 kcal/mol

Physical Properties
Molecular Weight: 363.42 g/mol	logS: -6.241	SlogP: 5.1084	Reactive groups: 0

Topological Properties
Globularity: 0.0769322	Sterimol/B1: 3.13073	Sterimol/B2: 3.3903	Sterimol/B3: 3.49944
Sterimol/B4: 8.96191	Sterimol/L: 15.9669

Surface and Volume Properties
Accessible surface: 587.669	Positive charged surface: 368.818	Negative charged surface: 213.661	Volume: 352.375
Hydrophobic surface: 535.567	Hydrophilic surface: 52.102

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.