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MMsINC code: MMs01185864

Type: Neutral
Formula: C₁₇H₂₁N₃O₄

SMILES:

O(CC(=O)NC(C)c1nc2cc(ccc2n1CC1CC1)C(O)=O)C

InChI:

InChI=1/C17H21N3O4/c1-10(18-15(21)9-24-2)16-19-13-7-12(17(22)23)5-6-14(13)20(16)8-11-3-4-11/h5-7,10-11H,3-4,8-9H2,1-2H3,(H,18,21)(H,22,23)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.0414 kcal/mol

Physical Properties
Molecular Weight: 331.372 g/mol	logS: -2.7445	SlogP: 2.33	Reactive groups: 0

Topological Properties
Globularity: 0.124065	Sterimol/B1: 2.08381	Sterimol/B2: 5.44965	Sterimol/B3: 6.56343
Sterimol/B4: 6.66197	Sterimol/L: 17.5297

Surface and Volume Properties
Accessible surface: 609.362	Positive charged surface: 416.734	Negative charged surface: 192.628	Volume: 316.5
Hydrophobic surface: 384.713	Hydrophilic surface: 224.649

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

MMs01185865
COMGENEX-ZINC06690464