MMsINC Database Search


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MMsINC code: MMs00189255

Type: Neutral
Formula: C₂₃H₂₁N₃O₃

SMILES:

O1C2=C(C(C(C#N)=C1N)c1ccc(N(CC)CC)cc1)C(Oc1c2cccc1)=O

InChI:

InChI=1/C23H21N3O3/c1-3-26(4-2)15-11-9-14(10-12-15)19-17(13-24)22(25)29-21-16-7-5-6-8-18(16)28-23(27)20(19)21/h5-12,19H,3-4,25H2,1-2H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.1978 kcal/mol

Physical Properties
Molecular Weight: 387.439 g/mol	logS: -6.32746	SlogP: 3.67078	Reactive groups: 0

Topological Properties
Globularity: 0.136589	Sterimol/B1: 2.01012	Sterimol/B2: 2.64842	Sterimol/B3: 6.09548
Sterimol/B4: 9.8069	Sterimol/L: 16.3099

Surface and Volume Properties
Accessible surface: 637.095	Positive charged surface: 391.11	Negative charged surface: 245.985	Volume: 371.875
Hydrophobic surface: 410.263	Hydrophilic surface: 226.832

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.