MMsINC Database Search


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MMsINC code: MMs01835008

Type: Ionized
Formula: C₁₅H₂₁N₂O₃-

SMILES:

O=C([O-])C(NC(=O)N(Cc1ccccc1)C)C(CC)C

InChI:

InChI=1/C15H22N2O3/c1-4-11(2)13(14(18)19)16-15(20)17(3)10-12-8-6-5-7-9-12/h5-9,11,13H,4,10H2,1-3H3,(H,16,20)(H,18,19)/p-1/t11-,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.3692 kcal/mol

Physical Properties
Molecular Weight: 277.344 g/mol	logS: -2.7685	SlogP: 1.259	Reactive groups: 0

Topological Properties
Globularity: 0.130003	Sterimol/B1: 2.36327	Sterimol/B2: 2.88855	Sterimol/B3: 4.8622
Sterimol/B4: 6.84773	Sterimol/L: 15.086

Surface and Volume Properties
Accessible surface: 526.966	Positive charged surface: 331.125	Negative charged surface: 195.841	Volume: 284.125
Hydrophobic surface: 386.056	Hydrophilic surface: 140.91

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs01835007
IBS-ZINC02332969