MMsINC Database Search


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MMsINC code: MMs01679367

Type: Neutral
Formula: C₂₁H₂₁N₃O₃

SMILES:

O(C)c1ccc(NC(=O)CN(C(=O)c2cc(nc3c2cccc3)C)C)cc1

InChI:

InChI=1/C21H21N3O3/c1-14-12-18(17-6-4-5-7-19(17)22-14)21(26)24(2)13-20(25)23-15-8-10-16(27-3)11-9-15/h4-12H,13H2,1-3H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.814 kcal/mol

Physical Properties
Molecular Weight: 363.417 g/mol	logS: -4.37376	SlogP: 3.26252	Reactive groups: 0

Topological Properties
Globularity: 0.0546583	Sterimol/B1: 3.24475	Sterimol/B2: 3.52303	Sterimol/B3: 4.7547
Sterimol/B4: 7.81118	Sterimol/L: 18.8181

Surface and Volume Properties
Accessible surface: 638.951	Positive charged surface: 428.495	Negative charged surface: 206.269	Volume: 350.625
Hydrophobic surface: 549.106	Hydrophilic surface: 89.845

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.