MMsINC Database Search


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MMsINC code: MMs02792600

Type: Ionized
Formula: C₁₆H₁₆NO₂-

SMILES:

O=C([O-])Cc1ccc(cc1)-c1ccc(NCC)cc1

InChI:

InChI=1/C16H17NO2/c1-2-17-15-9-7-14(8-10-15)13-5-3-12(4-6-13)11-16(18)19/h3-10,17H,2,11H2,1H3,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.2508 kcal/mol

Physical Properties
Molecular Weight: 254.309 g/mol	logS: -4.22625	SlogP: 2.07777	Reactive groups: 0

Topological Properties
Globularity: 0.0309688	Sterimol/B1: 3.14127	Sterimol/B2: 3.53892	Sterimol/B3: 3.57517
Sterimol/B4: 4.06551	Sterimol/L: 17.2531

Surface and Volume Properties
Accessible surface: 518.854	Positive charged surface: 300.561	Negative charged surface: 213.476	Volume: 261.125
Hydrophobic surface: 388.864	Hydrophilic surface: 129.99

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:

MMs02792599
PUBCHEM-ZINC01260620