MMsINC Database Search


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MMsINC code: MMs01957921

Type: Neutral
Formula: C₁₈H₂₃N₃O₅

SMILES:

O(C(=O)C(NC(=O)NCCc1c2c([nH]c1)cccc2)CCC(OC)=O)C

InChI:

InChI=1/C18H23N3O5/c1-25-16(22)8-7-15(17(23)26-2)21-18(24)19-10-9-12-11-20-14-6-4-3-5-13(12)14/h3-6,11,15,20H,7-10H2,1-2H3,(H2,19,21,24)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.5879 kcal/mol

Physical Properties
Molecular Weight: 361.398 g/mol	logS: -2.62363	SlogP: 1.50437	Reactive groups: 1

Topological Properties
Globularity: 0.0285139	Sterimol/B1: 2.53159	Sterimol/B2: 2.97296	Sterimol/B3: 3.33547
Sterimol/B4: 10.0091	Sterimol/L: 19.4841

Surface and Volume Properties
Accessible surface: 675.593	Positive charged surface: 482.029	Negative charged surface: 188.834	Volume: 342.875
Hydrophobic surface: 497.076	Hydrophilic surface: 178.517

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.