MMsINC Database Search


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MMsINC code: MMs01540286

Type: Neutral
Formula: C₁₉H₂₇N₃O₅

SMILES:

O=C1N(CC(=O)N(CCOC)CCOC)C(=O)NC1(C)c1ccc(cc1)C

InChI:

InChI=1/C19H27N3O5/c1-14-5-7-15(8-6-14)19(2)17(24)22(18(25)20-19)13-16(23)21(9-11-26-3)10-12-27-4/h5-8H,9-13H2,1-4H3,(H,20,25)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.672 kcal/mol

Physical Properties
Molecular Weight: 377.441 g/mol	logS: -2.95538	SlogP: 1.19492	Reactive groups: 0

Topological Properties
Globularity: 0.0739314	Sterimol/B1: 2.5948	Sterimol/B2: 5.06569	Sterimol/B3: 5.44547
Sterimol/B4: 6.00191	Sterimol/L: 18.0991

Surface and Volume Properties
Accessible surface: 673.841	Positive charged surface: 499.603	Negative charged surface: 174.238	Volume: 367.5
Hydrophobic surface: 549.535	Hydrophilic surface: 124.306

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.