MMsINC Database Search


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MMsINC code: MMs00447599

Type: Ionized
Formula: C₁₆H₂₁N₂O₃-

SMILES:

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

InChI:

InChI=1/C16H22N2O3/c1-12-7-9-18(10-8-12)16(21)17-14(15(19)20)11-13-5-3-2-4-6-13/h2-6,12,14H,7-11H2,1H3,(H,17,21)(H,19,20)/p-1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.9206 kcal/mol

Physical Properties
Molecular Weight: 289.355 g/mol	logS: -2.85337	SlogP: 0.78907	Reactive groups: 0

Topological Properties
Globularity: 0.105801	Sterimol/B1: 3.05371	Sterimol/B2: 3.87298	Sterimol/B3: 5.0233
Sterimol/B4: 6.05196	Sterimol/L: 14.0945

Surface and Volume Properties
Accessible surface: 529.935	Positive charged surface: 348.303	Negative charged surface: 181.633	Volume: 288
Hydrophobic surface: 407.195	Hydrophilic surface: 122.74

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:

MMs00447598
AURORAFEINCHEMIE-ZINC00545634