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MMsINC code: MMs02909501

Type: Ionized
Formula: C₁₇H₂₉N₂O₄+

SMILES:

O(CC(O)C[NH2+]C(CC(C)(C)C)(C)C)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C17H28N2O4/c1-16(2,3)12-17(4,5)18-10-14(20)11-23-15-8-6-13(7-9-15)19(21)22/h6-9,14,18,20H,10-12H2,1-5H3/p+1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.606 kcal/mol

Physical Properties
Molecular Weight: 325.429 g/mol	logS: -4.49456	SlogP: 2.1127	Reactive groups: 0

Topological Properties
Globularity: 0.0523046	Sterimol/B1: 2.52486	Sterimol/B2: 2.65139	Sterimol/B3: 4.57585
Sterimol/B4: 6.74799	Sterimol/L: 18.9009

Surface and Volume Properties
Accessible surface: 604.091	Positive charged surface: 387.605	Negative charged surface: 216.486	Volume: 334.375
Hydrophobic surface: 417.434	Hydrophilic surface: 186.657

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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

search links for this molecule:

Parent related molecule:

MMs02909500
PUBCHEM-ZINC02679922