MMsINC Database Search


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MMsINC code: MMs02381033

Type: Ionized
Formula: C₁₈H₁₅N₂O₂+

SMILES:

O1C2=CC(=O)c3c(C2=Nc2cc(ccc12)CC[NH3+])cccc3

InChI:

InChI=1/C18H14N2O2/c19-8-7-11-5-6-16-14(9-11)20-18-13-4-2-1-3-12(13)15(21)10-17(18)22-16/h1-6,9-10H,7-8,19H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.3538 kcal/mol

Physical Properties
Molecular Weight: 291.33 g/mol	logS: -4.85497	SlogP: 2.06437	Reactive groups: 1

Topological Properties
Globularity: 0.0171556	Sterimol/B1: 2.77527	Sterimol/B2: 2.85791	Sterimol/B3: 3.26492
Sterimol/B4: 6.89489	Sterimol/L: 16.1256

Surface and Volume Properties
Accessible surface: 531.374	Positive charged surface: 343.811	Negative charged surface: 187.562	Volume: 279.625
Hydrophobic surface: 393.756	Hydrophilic surface: 137.618

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

MMs02381032
NCID-ZINC03801145