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MMsINC code: MMs01859369

Type: Neutral
Formula: C₁₇H₂₅N₃O₄

SMILES:

O1CCN(CC1)CCNC(=O)NC(Cc1ccccc1)C(OC)=O

InChI:

InChI=1/C17H25N3O4/c1-23-16(21)15(13-14-5-3-2-4-6-14)19-17(22)18-7-8-20-9-11-24-12-10-20/h2-6,15H,7-13H2,1H3,(H2,18,19,22)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.8729 kcal/mol

Physical Properties
Molecular Weight: 335.404 g/mol	logS: -2.03124	SlogP: 0.40207	Reactive groups: 1

Topological Properties
Globularity: 0.0562908	Sterimol/B1: 1.98532	Sterimol/B2: 3.38293	Sterimol/B3: 3.75141
Sterimol/B4: 10.9743	Sterimol/L: 15.6522

Surface and Volume Properties
Accessible surface: 637.515	Positive charged surface: 483.509	Negative charged surface: 154.006	Volume: 329.625
Hydrophobic surface: 539.638	Hydrophilic surface: 97.877

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs01859370
IBS-ZINC02423733