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PUBCHEM-ZINC06557507

MMsINC code: MMs03795393

Type: Ionized
Formula: C₁₈H₁₅N₂O₃-

SMILES:

O=C(Nc1c2ncccc2ccc1)C1C2CC(C=C2)C1C(=O)[O-]

InChI:

InChI=1/C18H16N2O3/c21-17(14-11-6-7-12(9-11)15(14)18(22)23)20-13-5-1-3-10-4-2-8-19-16(10)13/h1-8,11-12,14-15H,9H2,(H,20,21)(H,22,23)/p-1/t11-,12+,14+,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.0055 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 307.329 g/mol	logS: -2.77644	SlogP: 1.3615	Reactive groups: 0

Topological Properties
Globularity: 0.0499941	Sterimol/B1: 2.54329	Sterimol/B2: 3.26977	Sterimol/B3: 3.7911
Sterimol/B4: 7.48393	Sterimol/L: 14.3277

Surface and Volume Properties
Accessible surface: 509.755	Positive charged surface: 314.295	Negative charged surface: 189.916	Volume: 286.25
Hydrophobic surface: 386.034	Hydrophilic surface: 123.721

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 4

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs03795392
PUBCHEM-ZINC06557507