MMsINC Database Search


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MMsINC code: MMs00144540

Type: Neutral
Formula: C₂₃H₂₁N₃O₂

SMILES:

O(C)c1cc(ccc1OC)-c1c(nn(c1N)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C23H21N3O2/c1-27-19-14-13-17(15-20(19)28-2)21-22(16-9-5-3-6-10-16)25-26(23(21)24)18-11-7-4-8-12-18/h3-15H,24H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=149.345 kcal/mol

Physical Properties
Molecular Weight: 371.44 g/mol	logS: -6.49325	SlogP: 4.8057	Reactive groups: 0

Topological Properties
Globularity: 0.125476	Sterimol/B1: 2.43099	Sterimol/B2: 4.2159	Sterimol/B3: 6.25594
Sterimol/B4: 8.55177	Sterimol/L: 17.2714

Surface and Volume Properties
Accessible surface: 645.613	Positive charged surface: 425.517	Negative charged surface: 220.097	Volume: 367.125
Hydrophobic surface: 579.911	Hydrophilic surface: 65.702

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.