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MMsINC code: MMs01185693

Type: Neutral
Formula: C₁₇H₂₁N₃O₄

SMILES:

O1CCCC1Cn1c2c(nc1CCNC(=O)C)cc(cc2)C(O)=O

InChI:

InChI=1/C17H21N3O4/c1-11(21)18-7-6-16-19-14-9-12(17(22)23)4-5-15(14)20(16)10-13-3-2-8-24-13/h4-5,9,13H,2-3,6-8,10H2,1H3,(H,18,21)(H,22,23)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.2343 kcal/mol

Physical Properties
Molecular Weight: 331.372 g/mol	logS: -2.40979	SlogP: 1.85847	Reactive groups: 0

Topological Properties
Globularity: 0.0869413	Sterimol/B1: 2.78601	Sterimol/B2: 3.12848	Sterimol/B3: 4.21198
Sterimol/B4: 8.33725	Sterimol/L: 17.0499

Surface and Volume Properties
Accessible surface: 591.405	Positive charged surface: 403.968	Negative charged surface: 187.437	Volume: 311.75
Hydrophobic surface: 416.241	Hydrophilic surface: 175.164

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs01185694
COMGENEX-ZINC06690357