MMsINC Database Search


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MMsINC code: MMs00130210

Type: Neutral
Formula: C₂₂H₂₁N₃O

SMILES:

Oc1ccccc1-c1nc2n(C=C(C=C2)C)c1NCCc1ccccc1

InChI:

InChI=1/C22H21N3O/c1-16-11-12-20-24-21(18-9-5-6-10-19(18)26)22(25(20)15-16)23-14-13-17-7-3-2-4-8-17/h2-12,15,23,26H,13-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=180.388 kcal/mol

Physical Properties
Molecular Weight: 343.43 g/mol	logS: -4.60299	SlogP: 4.79787	Reactive groups: 0

Topological Properties
Globularity: 0.0501081	Sterimol/B1: 3.08464	Sterimol/B2: 3.41256	Sterimol/B3: 3.95863
Sterimol/B4: 9.07511	Sterimol/L: 16.8245

Surface and Volume Properties
Accessible surface: 615.917	Positive charged surface: 362.683	Negative charged surface: 253.234	Volume: 345
Hydrophobic surface: 558.187	Hydrophilic surface: 57.73

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.