MMsINC Database Search


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MMsINC code: MMs01417217

Type: Neutral
Formula: C₁₇H₂₅N₃O₄

SMILES:

O(C(=O)c1ccc(N(CC)CC)cc1)CC(=O)NC(=O)NC(C)C

InChI:

InChI=1/C17H25N3O4/c1-5-20(6-2)14-9-7-13(8-10-14)16(22)24-11-15(21)19-17(23)18-12(3)4/h7-10,12H,5-6,11H2,1-4H3,(H2,18,19,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.2693 kcal/mol

Physical Properties
Molecular Weight: 335.404 g/mol	logS: -3.40396	SlogP: 1.9238	Reactive groups: 0

Topological Properties
Globularity: 0.0200659	Sterimol/B1: 2.36628	Sterimol/B2: 2.52041	Sterimol/B3: 4.06414
Sterimol/B4: 7.30833	Sterimol/L: 20.7188

Surface and Volume Properties
Accessible surface: 640.312	Positive charged surface: 435.617	Negative charged surface: 204.694	Volume: 335
Hydrophobic surface: 404.78	Hydrophilic surface: 235.532

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.