MMsINC Database Search


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MMsINC code: MMs02212937

Type: Neutral
Formula: C₂₂H₁₈N₄

SMILES:

n1cc(ncc1-c1c2c(n(c1)C)cccc2)-c1c2c(n(c1)C)cccc2

InChI:

InChI=1/C22H18N4/c1-25-13-17(15-7-3-5-9-21(15)25)19-11-24-20(12-23-19)18-14-26(2)22-10-6-4-8-16(18)22/h3-14H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.774 kcal/mol

Physical Properties
Molecular Weight: 338.414 g/mol	logS: -4.02678	SlogP: 5.5124	Reactive groups: 0

Topological Properties
Globularity: 0.0032207	Sterimol/B1: 2.10549	Sterimol/B2: 2.5135	Sterimol/B3: 2.79312
Sterimol/B4: 7.76265	Sterimol/L: 17.3745

Surface and Volume Properties
Accessible surface: 604.179	Positive charged surface: 392.623	Negative charged surface: 200.152	Volume: 342
Hydrophobic surface: 551.624	Hydrophilic surface: 52.555

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.