MMsINC Database Search


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MMsINC code: MMs01134455

Type: Neutral
Formula: C₂₂H₂₁N₃O₂

SMILES:

O(C)c1cc(ccc1O)-c1nc2n(C=CC(=C2)C)c1NCc1ccccc1

InChI:

InChI=1/C22H21N3O2/c1-15-10-11-25-20(12-15)24-21(17-8-9-18(26)19(13-17)27-2)22(25)23-14-16-6-4-3-5-7-16/h3-13,23,26H,14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=180.033 kcal/mol

Physical Properties
Molecular Weight: 359.429 g/mol	logS: -4.90535	SlogP: 5.0304	Reactive groups: 0

Topological Properties
Globularity: 0.081753	Sterimol/B1: 1.969	Sterimol/B2: 3.25072	Sterimol/B3: 4.03759
Sterimol/B4: 12.3568	Sterimol/L: 15.1889

Surface and Volume Properties
Accessible surface: 639.406	Positive charged surface: 402.361	Negative charged surface: 237.045	Volume: 355
Hydrophobic surface: 558.658	Hydrophilic surface: 80.748

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.