MMsINC Database Search


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MMsINC code: MMs02641229

Type: Neutral
Formula: C₂₂H₂₃N₃O

SMILES:

O=C(N1CC(CC(C1)C)C)c1cc(nc2c1cccc2)-c1cccnc1

InChI:

InChI=1/C22H23N3O/c1-15-10-16(2)14-25(13-15)22(26)19-11-21(17-6-5-9-23-12-17)24-20-8-4-3-7-18(19)20/h3-9,11-12,15-16H,10,13-14H2,1-2H3/t15-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.266 kcal/mol

Physical Properties
Molecular Weight: 345.446 g/mol	logS: -4.30829	SlogP: 4.4149	Reactive groups: 0

Topological Properties
Globularity: 0.125045	Sterimol/B1: 2.31919	Sterimol/B2: 2.62185	Sterimol/B3: 6.08029
Sterimol/B4: 9.64763	Sterimol/L: 14.775

Surface and Volume Properties
Accessible surface: 599.228	Positive charged surface: 394.198	Negative charged surface: 194.973	Volume: 349
Hydrophobic surface: 503.235	Hydrophilic surface: 95.993

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.