MMsINC Database Search


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MMsINC code: MMs02885510

Type: Neutral
Formula: C₂₄H₂₁N₃O₂

SMILES:

O(CCn1c2c(cc(OC)cc2)c2nc3c(nc12)cccc3)c1ccccc1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.174 kcal/mol

Physical Properties
Molecular Weight: 383.451 g/mol	logS: -6.44866	SlogP: 5.40012	Reactive groups: 0

Topological Properties
Globularity: 0.100803	Sterimol/B1: 2.01879	Sterimol/B2: 6.73941	Sterimol/B3: 7.80812
Sterimol/B4: 7.9276	Sterimol/L: 15.7262

Surface and Volume Properties
Accessible surface: 675.919	Positive charged surface: 430.741	Negative charged surface: 239.975	Volume: 376
Hydrophobic surface: 626.095	Hydrophilic surface: 49.824

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.