MMsINC Database Search


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MMsINC code: MMs02301767

Type: Ionized
Formula: C₁₆H₁₆NO₂-

SMILES:

O=C([O-])C(N)(CCc1ccccc1)c1ccccc1

InChI:

InChI=1/C16H17NO2/c17-16(15(18)19,14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1-10H,11-12,17H2,(H,18,19)/p-1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.1706 kcal/mol

Physical Properties
Molecular Weight: 254.309 g/mol	logS: -3.33723	SlogP: 1.53477	Reactive groups: 0

Topological Properties
Globularity: 0.169199	Sterimol/B1: 2.80642	Sterimol/B2: 3.61818	Sterimol/B3: 4.57889
Sterimol/B4: 5.79562	Sterimol/L: 14.054

Surface and Volume Properties
Accessible surface: 485.116	Positive charged surface: 258.298	Negative charged surface: 226.818	Volume: 259.625
Hydrophobic surface: 389.338	Hydrophilic surface: 95.778

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

search links for this molecule:

Parent related molecule:

MMs02301766
NCID-ZINC01665627