MMsINC Database Search


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MMsINC code: MMs00692108

Type: Neutral
Formula: C₂₁H₁₅NO

SMILES:

O=C(Nc1c2c(ccc1)cccc2)c1cc2c(cc1)cccc2

InChI:

InChI=1/C21H15NO/c23-21(18-13-12-15-6-1-2-8-17(15)14-18)22-20-11-5-9-16-7-3-4-10-19(16)20/h1-14H,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.5019 kcal/mol

Physical Properties
Molecular Weight: 297.357 g/mol	logS: -7.11063	SlogP: 5.2453	Reactive groups: 0

Topological Properties
Globularity: 0.0152126	Sterimol/B1: 2.57219	Sterimol/B2: 2.83953	Sterimol/B3: 4.3467
Sterimol/B4: 5.62407	Sterimol/L: 17.0281

Surface and Volume Properties
Accessible surface: 548.905	Positive charged surface: 267.989	Negative charged surface: 258.129	Volume: 298.625
Hydrophobic surface: 516.546	Hydrophilic surface: 32.359

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

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

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Ions/Tautomers related molecules: no related molecules available.