MMsINC Database Search


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MMsINC code: MMs00926383

Type: Neutral
Formula: C₂₂H₂₃N₃O₃

SMILES:

o1nc(cc1-c1cc(OC)ccc1)C(=O)N1CCN(CC1)Cc1ccccc1

InChI:

InChI=1/C22H23N3O3/c1-27-19-9-5-8-18(14-19)21-15-20(23-28-21)22(26)25-12-10-24(11-13-25)16-17-6-3-2-4-7-17/h2-9,14-15H,10-13,16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.171 kcal/mol

Physical Properties
Molecular Weight: 377.444 g/mol	logS: -4.48448	SlogP: 3.5746	Reactive groups: 0

Topological Properties
Globularity: 0.0240231	Sterimol/B1: 3.06218	Sterimol/B2: 3.26605	Sterimol/B3: 3.52373
Sterimol/B4: 8.0404	Sterimol/L: 19.402

Surface and Volume Properties
Accessible surface: 669.226	Positive charged surface: 445.022	Negative charged surface: 224.204	Volume: 364.875
Hydrophobic surface: 598.042	Hydrophilic surface: 71.184

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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

MMs00926384
CHEMDIV-ZINC04101803