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MMsINC code: MMs02028056

Type: Neutral
Formula: C₁₈H₂₇N₃O₅

SMILES:

O(CC(O)CN1CCN(CC1)C(OCC)=O)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C18H27N3O5/c1-3-25-18(24)21-10-8-20(9-11-21)12-16(23)13-26-17-6-4-15(5-7-17)19-14(2)22/h4-7,16,23H,3,8-13H2,1-2H3,(H,19,22)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.5881 kcal/mol

Physical Properties
Molecular Weight: 365.43 g/mol	logS: -1.95951	SlogP: 1.1588	Reactive groups: 0

Topological Properties
Globularity: 0.020989	Sterimol/B1: 2.44282	Sterimol/B2: 3.07743	Sterimol/B3: 3.90099
Sterimol/B4: 5.22995	Sterimol/L: 24.0511

Surface and Volume Properties
Accessible surface: 682.209	Positive charged surface: 504.732	Negative charged surface: 177.477	Volume: 354.5
Hydrophobic surface: 523.66	Hydrophilic surface: 158.549

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02028057
IFLAB-ZINC04194909