MMsINC Database Search


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MMsINC code: MMs00429290

Type: Ionized
Formula: C₁₅H₁₉N₂O₃-

SMILES:

O=C([O-])C1(NC(=O)NCc2ccccc2)CCCCC1

InChI:

InChI=1/C15H20N2O3/c18-13(19)15(9-5-2-6-10-15)17-14(20)16-11-12-7-3-1-4-8-12/h1,3-4,7-8H,2,5-6,9-11H2,(H,18,19)(H2,16,17,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.2432 kcal/mol

Physical Properties
Molecular Weight: 275.328 g/mol	logS: -3.09966	SlogP: 1.205	Reactive groups: 1

Topological Properties
Globularity: 0.110897	Sterimol/B1: 3.0926	Sterimol/B2: 3.57846	Sterimol/B3: 4.23705
Sterimol/B4: 5.76195	Sterimol/L: 14.4588

Surface and Volume Properties
Accessible surface: 527.866	Positive charged surface: 325.737	Negative charged surface: 202.13	Volume: 270
Hydrophobic surface: 402.812	Hydrophilic surface: 125.054

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

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:

MMs00429289
ASINEX-ZINC05000279