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MMsINC code: MMs02758589

Type: Ionized
Formula: C₁₇H₂₃N₂O₃-

SMILES:

O=C(N1CC(N(C(C1)C)c1ccc(cc1)C)C)CCC(=O)[O-]

InChI:

InChI=1/C17H24N2O3/c1-12-4-6-15(7-5-12)19-13(2)10-18(11-14(19)3)16(20)8-9-17(21)22/h4-7,13-14H,8-11H2,1-3H3,(H,21,22)/p-1/t13-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.6325 kcal/mol

Physical Properties
Molecular Weight: 303.382 g/mol	logS: -2.67618	SlogP: 0.95072	Reactive groups: 0

Topological Properties
Globularity: 0.0745481	Sterimol/B1: 3.30248	Sterimol/B2: 3.45729	Sterimol/B3: 3.50652
Sterimol/B4: 6.06004	Sterimol/L: 18.0766

Surface and Volume Properties
Accessible surface: 557.894	Positive charged surface: 355.009	Negative charged surface: 202.885	Volume: 309
Hydrophobic surface: 395.945	Hydrophilic surface: 161.949

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

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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Parent related molecule:

MMs02758588
PUBCHEM-ZINC01019546