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MMsINC code: MMs00473257

Type: Ionized
Formula: C₁₈H₂₅N₂O₃-

SMILES:

O=C([O-])C(NC(=O)N1CCC(CC1)Cc1ccccc1)C(C)C

InChI:

InChI=1/C18H26N2O3/c1-13(2)16(17(21)22)19-18(23)20-10-8-15(9-11-20)12-14-6-4-3-5-7-14/h3-7,13,15-16H,8-12H2,1-2H3,(H,19,23)(H,21,22)/p-1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.9427 kcal/mol

Physical Properties
Molecular Weight: 317.409 g/mol	logS: -3.25691	SlogP: 1.42517	Reactive groups: 0

Topological Properties
Globularity: 0.0623339	Sterimol/B1: 3.30766	Sterimol/B2: 3.86069	Sterimol/B3: 4.05129
Sterimol/B4: 5.52416	Sterimol/L: 17.2056

Surface and Volume Properties
Accessible surface: 587.2	Positive charged surface: 383.83	Negative charged surface: 203.37	Volume: 324.25
Hydrophobic surface: 454.004	Hydrophilic surface: 133.196

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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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Parent related molecule:

MMs00473256
AURORAFEINCHEMIE-ZINC05254842