MMsINC Database Search


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MMsINC code: MMs02791348

Type: Ionized
Formula: C₁₆H₁₆NO₂-

SMILES:

O=C([O-])CCc1ccc(cc1)-c1ccccc1NC

InChI:

InChI=1/C16H17NO2/c1-17-15-5-3-2-4-14(15)13-9-6-12(7-10-13)8-11-16(18)19/h2-7,9-10,17H,8,11H2,1H3,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.129 kcal/mol

Physical Properties
Molecular Weight: 254.309 g/mol	logS: -3.78096	SlogP: 2.07777	Reactive groups: 0

Topological Properties
Globularity: 0.0693116	Sterimol/B1: 2.44163	Sterimol/B2: 3.60306	Sterimol/B3: 3.68672
Sterimol/B4: 7.72398	Sterimol/L: 15.4797

Surface and Volume Properties
Accessible surface: 510.002	Positive charged surface: 313.486	Negative charged surface: 195.844	Volume: 259.5
Hydrophobic surface: 403.169	Hydrophilic surface: 106.833

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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

search links for this molecule:

Parent related molecule:

MMs02791347
PUBCHEM-ZINC01256606