MMsINC Database Search


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MMsINC code: MMs02610604

Type: Neutral
Formula: C₂₃H₂₀N₄

SMILES:

n1c(cc(nc1-c1ccccc1)NCCc1ccccc1)-c1cccnc1

InChI:

InChI=1/C23H20N4/c1-3-8-18(9-4-1)13-15-25-22-16-21(20-12-7-14-24-17-20)26-23(27-22)19-10-5-2-6-11-19/h1-12,14,16-17H,13,15H2,(H,25,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.6069 kcal/mol

Physical Properties
Molecular Weight: 352.441 g/mol	logS: -6.04753	SlogP: 4.86017	Reactive groups: 0

Topological Properties
Globularity: 0.031582	Sterimol/B1: 3.61721	Sterimol/B2: 3.61765	Sterimol/B3: 6.07028
Sterimol/B4: 8.02513	Sterimol/L: 18.2884

Surface and Volume Properties
Accessible surface: 667.203	Positive charged surface: 400.222	Negative charged surface: 254.51	Volume: 359.875
Hydrophobic surface: 589.369	Hydrophilic surface: 77.834

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.