MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02372013

Type: Neutral
Formula: C₂₃H₁₄N₂

SMILES:

n1c2-c3c(Nc4c2c(c2c1cc1c(c2)cccc1)ccc4)cccc3

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/h1-13,24H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.537 kcal/mol

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

Topological Properties
Globularity: 4.47565e-08	Sterimol/B1: 2.097	Sterimol/B2: 2.09971	Sterimol/B3: 5.22777
Sterimol/B4: 6.51073	Sterimol/L: 16.2493

Surface and Volume Properties
Accessible surface: 546.193	Positive charged surface: 272.99	Negative charged surface: 239.989	Volume: 312.125
Hydrophobic surface: 509.705	Hydrophilic surface: 36.488

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.