MMsINC Database Search


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MMsINC code: MMs03304375

Type: Neutral
Formula: C₂₄H₂₁N₃O₂

SMILES:

O(C)c1ccc(cc1)\C=C\c1nc(Nc2ccc(OC)cc2)c2c(n1)cccc2

InChI:

InChI=1/C24H21N3O2/c1-28-19-12-7-17(8-13-19)9-16-23-26-22-6-4-3-5-21(22)24(27-23)25-18-10-14-20(29-2)15-11-18/h3-16H,1-2H3,(H,25,26,27)/b16-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.643 kcal/mol

Physical Properties
Molecular Weight: 383.451 g/mol	logS: -6.24586	SlogP: 5.561	Reactive groups: 0

Topological Properties
Globularity: 0.0181156	Sterimol/B1: 2.76711	Sterimol/B2: 3.37513	Sterimol/B3: 7.25853
Sterimol/B4: 8.59897	Sterimol/L: 17.2335

Surface and Volume Properties
Accessible surface: 692.396	Positive charged surface: 436.302	Negative charged surface: 250.128	Volume: 380.25
Hydrophobic surface: 629.659	Hydrophilic surface: 62.737

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1

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Ions/Tautomers related molecules: no related molecules available.