MMsINC Database Search


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MMsINC code: MMs02337798

Type: Neutral
Formula: C₂₂H₂₁N₃O₃

SMILES:

O(C)c1cc(NCCCCN2C(=O)c3c(cccc3)C2=O)c2ncccc2c1

InChI:

InChI=1/C22H21N3O3/c1-28-16-13-15-7-6-11-24-20(15)19(14-16)23-10-4-5-12-25-21(26)17-8-2-3-9-18(17)22(25)27/h2-3,6-9,11,13-14,23H,4-5,10,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.6693 kcal/mol

Physical Properties
Molecular Weight: 375.428 g/mol	logS: -4.56799	SlogP: 3.7317	Reactive groups: 0

Topological Properties
Globularity: 0.0308808	Sterimol/B1: 2.55814	Sterimol/B2: 3.99667	Sterimol/B3: 3.99809
Sterimol/B4: 9.38189	Sterimol/L: 19.8122

Surface and Volume Properties
Accessible surface: 675.17	Positive charged surface: 450.019	Negative charged surface: 218.899	Volume: 360
Hydrophobic surface: 555.598	Hydrophilic surface: 119.572

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.