MMsINC Database Search


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MMsINC code: MMs03331650

Type: Neutral
Formula: C₂₁H₁₈N₄

SMILES:

n1c(nc2c(cccc2)c1NCCc1ncccc1)-c1ccccc1

InChI:

InChI=1/C21H18N4/c1-2-8-16(9-3-1)20-24-19-12-5-4-11-18(19)21(25-20)23-15-13-17-10-6-7-14-22-17/h1-12,14H,13,15H2,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.3093 kcal/mol

Physical Properties
Molecular Weight: 326.403 g/mol	logS: -5.65195	SlogP: 4.34637	Reactive groups: 0

Topological Properties
Globularity: 0.0264262	Sterimol/B1: 2.5555	Sterimol/B2: 2.90312	Sterimol/B3: 3.50137
Sterimol/B4: 11.6305	Sterimol/L: 15.3095

Surface and Volume Properties
Accessible surface: 613.184	Positive charged surface: 359.164	Negative charged surface: 242.949	Volume: 327.5
Hydrophobic surface: 564.71	Hydrophilic surface: 48.474

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.