MMsINC Database Search


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MMsINC code: MMs01692998

Type: Neutral
Formula: C₂₃H₂₂N₄O

SMILES:

O=C(N(Cc1ccccc1)CCc1ccccc1)Cn1nnc2c1cccc2

InChI:

InChI=1/C23H22N4O/c28-23(18-27-22-14-8-7-13-21(22)24-25-27)26(17-20-11-5-2-6-12-20)16-15-19-9-3-1-4-10-19/h1-14H,15-18H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.5465 kcal/mol

Physical Properties
Molecular Weight: 370.456 g/mol	logS: -4.71452	SlogP: 4.23557	Reactive groups: 0

Topological Properties
Globularity: 0.085439	Sterimol/B1: 2.64955	Sterimol/B2: 3.22039	Sterimol/B3: 4.19181
Sterimol/B4: 11.0582	Sterimol/L: 16.2652

Surface and Volume Properties
Accessible surface: 654.249	Positive charged surface: 342.481	Negative charged surface: 311.768	Volume: 369.625
Hydrophobic surface: 567.825	Hydrophilic surface: 86.424

Pharmacophoric Properties
Hydrogen bond donors: 0	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.