MMsINC Database Search


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MMsINC code: MMs00257637

Type: Neutral
Formula: C₂₃H₂₂N₄

SMILES:

N1C(N=C(N=C1c1ccccc1)c1ccccc1)c1ccc(N(C)C)cc1

InChI:

InChI=1/C23H22N4/c1-27(2)20-15-13-19(14-16-20)23-25-21(17-9-5-3-6-10-17)24-22(26-23)18-11-7-4-8-12-18/h3-16,23H,1-2H3,(H,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.7586 kcal/mol

Physical Properties
Molecular Weight: 354.457 g/mol	logS: -5.60064	SlogP: 4.3435	Reactive groups: 0

Topological Properties
Globularity: 0.15241	Sterimol/B1: 2.79945	Sterimol/B2: 3.28409	Sterimol/B3: 5.87826
Sterimol/B4: 10.6403	Sterimol/L: 15.3144

Surface and Volume Properties
Accessible surface: 642.363	Positive charged surface: 409.466	Negative charged surface: 232.897	Volume: 364.125
Hydrophobic surface: 604.152	Hydrophilic surface: 38.211

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.