MMsINC Database Search


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MMsINC code: MMs03541671

Type: Ionized
Formula: C₁₆H₁₅N₂O₂+

SMILES:

O(C(=O)\C=C\c1ccccc1)c1ccc(cc1)C(=[NH2+])N

InChI:

InChI=1/C16H14N2O2/c17-16(18)13-7-9-14(10-8-13)20-15(19)11-6-12-4-2-1-3-5-12/h1-11H,(H3,17,18)/p+1/b11-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.2939 kcal/mol

Physical Properties
Molecular Weight: 267.308 g/mol	logS: -4.43325	SlogP: 0.7698	Reactive groups: 0

Topological Properties
Globularity: 0.0224825	Sterimol/B1: 2.96417	Sterimol/B2: 3.29825	Sterimol/B3: 3.55677
Sterimol/B4: 3.90663	Sterimol/L: 18.5822

Surface and Volume Properties
Accessible surface: 541.627	Positive charged surface: 321.818	Negative charged surface: 219.809	Volume: 268.125
Hydrophobic surface: 377.606	Hydrophilic surface: 164.021

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

MMs03541670
PUBCHEM-ZINC06095585