MMsINC Database Search


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MMsINC code: MMs03449740

Type: Neutral
Formula: C₂₂H₁₈N₄

SMILES:

n1c(cc2c(cccc2)c1\N=C(\N)/c1cc(ccc1)C)-c1ncccc1

InChI:

InChI=1/C22H18N4/c1-15-7-6-9-17(13-15)21(23)26-22-18-10-3-2-8-16(18)14-20(25-22)19-11-4-5-12-24-19/h2-14H,1H3,(H2,23,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.8137 kcal/mol

Physical Properties
Molecular Weight: 338.414 g/mol	logS: -6.06639	SlogP: 4.64222	Reactive groups: 0

Topological Properties
Globularity: 0.0765347	Sterimol/B1: 2.31329	Sterimol/B2: 4.90739	Sterimol/B3: 5.90578
Sterimol/B4: 8.34119	Sterimol/L: 16.6012

Surface and Volume Properties
Accessible surface: 615.944	Positive charged surface: 363.392	Negative charged surface: 245.038	Volume: 340.5
Hydrophobic surface: 544.66	Hydrophilic surface: 71.284

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.