MMsINC Database Search


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MMsINC code: MMs02885603

Type: Neutral
Formula: C₂₄H₂₁N₃O₂

SMILES:

O(CCn1c2c(cc(OC)cc2)c2nc3c(nc12)cccc3)c1cc(ccc1)C

InChI:

InChI=1/C24H21N3O2/c1-16-6-5-7-18(14-16)29-13-12-27-22-11-10-17(28-2)15-19(22)23-24(27)26-21-9-4-3-8-20(21)25-23/h3-11,14-15H,12-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.029 kcal/mol

Physical Properties
Molecular Weight: 383.451 g/mol	logS: -6.76211	SlogP: 5.40012	Reactive groups: 0

Topological Properties
Globularity: 0.0676465	Sterimol/B1: 3.25297	Sterimol/B2: 4.98644	Sterimol/B3: 7.82985
Sterimol/B4: 7.88916	Sterimol/L: 16.7248

Surface and Volume Properties
Accessible surface: 692.091	Positive charged surface: 437.393	Negative charged surface: 248.972	Volume: 375.25
Hydrophobic surface: 633.562	Hydrophilic surface: 58.529

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.