MMsINC Database Search


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MMsINC code: MMs02553321

Type: Ionized
Formula: C₁₈H₁₅N₂O-

SMILES:

[O-]CC(c1ccccc1)(c1ccncc1)c1ccncc1

InChI:

InChI=1/C18H15N2O/c21-14-18(15-4-2-1-3-5-15,16-6-10-19-11-7-16)17-8-12-20-13-9-17/h1-13H,14H2/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.77 kcal/mol

Physical Properties
Molecular Weight: 275.331 g/mol	logS: -2.05753	SlogP: 3.2415	Reactive groups: 0

Topological Properties
Globularity: 0.376553	Sterimol/B1: 4.26625	Sterimol/B2: 5.25588	Sterimol/B3: 5.30548
Sterimol/B4: 5.75063	Sterimol/L: 11.9379

Surface and Volume Properties
Accessible surface: 488.891	Positive charged surface: 324.753	Negative charged surface: 164.138	Volume: 281.625
Hydrophobic surface: 413.815	Hydrophilic surface: 75.076

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

MMs02553320
OAKWOOD-ZINC04716431