MMsINC Database Search


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MMsINC code: MMs02446458

Type: Ionized
Formula: C₂₀H₁₄NO₂-

SMILES:

O=C([O-])c1c2c(nc3c1cccc3)c1c(cccc1)c(C)c2C

InChI:

InChI=1/C20H15NO2/c1-11-12(2)17-18(20(22)23)15-9-5-6-10-16(15)21-19(17)14-8-4-3-7-13(11)14/h3-10H,1-2H3,(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.139 kcal/mol

Physical Properties
Molecular Weight: 300.337 g/mol	logS: -6.87567	SlogP: 3.52154	Reactive groups: 0

Topological Properties
Globularity: 0.018806	Sterimol/B1: 2.70755	Sterimol/B2: 3.09259	Sterimol/B3: 3.2148
Sterimol/B4: 7.68759	Sterimol/L: 13.8541

Surface and Volume Properties
Accessible surface: 499.113	Positive charged surface: 238.513	Negative charged surface: 239.932	Volume: 289.125
Hydrophobic surface: 418.13	Hydrophilic surface: 80.983

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs02446457
NCID-ZINC05181360