MMsINC Database Search


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MMsINC code: MMs01368697

Type: Neutral
Formula: C₂₂H₂₃N₃O₃

SMILES:

O=C/1N(c2c(cccc2)\C\1=N/OCC(=O)N1CCCc2c1cccc2)CCC

InChI:

InChI=1/C22H23N3O3/c1-2-13-25-19-12-6-4-10-17(19)21(22(25)27)23-28-15-20(26)24-14-7-9-16-8-3-5-11-18(16)24/h3-6,8,10-12H,2,7,9,13-15H2,1H3/b23-21-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.83 kcal/mol

Physical Properties
Molecular Weight: 377.444 g/mol	logS: -4.96734	SlogP: 3.14327	Reactive groups: 0

Topological Properties
Globularity: 0.018067	Sterimol/B1: 2.23496	Sterimol/B2: 2.6312	Sterimol/B3: 3.33274
Sterimol/B4: 9.57419	Sterimol/L: 18.1055

Surface and Volume Properties
Accessible surface: 659.837	Positive charged surface: 434.28	Negative charged surface: 225.557	Volume: 368.375
Hydrophobic surface: 559.606	Hydrophilic surface: 100.231

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.