MMsINC Database Search


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MMsINC code: MMs00920991

Type: Neutral
Formula: C₂₂H₂₁N₃O₂

SMILES:

O(C)c1cc(ccc1O)-c1nc2n(C=CC(=C2)C)c1Nc1ccc(cc1)C

InChI:

InChI=1/C22H21N3O2/c1-14-4-7-17(8-5-14)23-22-21(16-6-9-18(26)19(13-16)27-3)24-20-12-15(2)10-11-25(20)22/h4-13,23,26H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.562 kcal/mol

Physical Properties
Molecular Weight: 359.429 g/mol	logS: -5.43523	SlogP: 5.20392	Reactive groups: 0

Topological Properties
Globularity: 0.0745755	Sterimol/B1: 2.28897	Sterimol/B2: 2.51403	Sterimol/B3: 4.81713
Sterimol/B4: 11.4746	Sterimol/L: 15.65

Surface and Volume Properties
Accessible surface: 642.243	Positive charged surface: 413.702	Negative charged surface: 228.541	Volume: 355.125
Hydrophobic surface: 555.889	Hydrophilic surface: 86.354

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.