MMsINC Database Search


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MMsINC code: MMs03453921

Type: Neutral
Formula: C₂₃H₁₄N₂

SMILES:

n1c2c3c(-c4c(Nc3c3c1cccc3)cc1c(c4)cccc1)ccc2

InChI:

InChI=1/C23H14N2/c1-2-7-15-13-21-18(12-14(15)6-1)16-9-5-11-20-22(16)23(25-21)17-8-3-4-10-19(17)24-20/h1-13,25H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.257 kcal/mol

Physical Properties
Molecular Weight: 318.379 g/mol	logS: -8.09918	SlogP: 6.2652	Reactive groups: 0

Topological Properties
Globularity: 5.3672e-08	Sterimol/B1: 2.097	Sterimol/B2: 2.0996	Sterimol/B3: 4.97063
Sterimol/B4: 6.5682	Sterimol/L: 16.3107

Surface and Volume Properties
Accessible surface: 540.292	Positive charged surface: 264.385	Negative charged surface: 242.694	Volume: 308.625
Hydrophobic surface: 507.616	Hydrophilic surface: 32.676

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: 0

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Ions/Tautomers related molecules: no related molecules available.