MMsINC Database Search


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MMsINC code: MMs01049202

Type: Neutral
Formula: C₂₂H₂₈N₆O

SMILES:

O=C(NCc1ccc(cc1)C)CCc1n2N=C(N3CCC(CC3)C)C=Cc2nn1

InChI:

InChI=1/C22H28N6O/c1-16-3-5-18(6-4-16)15-23-22(29)10-9-20-25-24-19-7-8-21(26-28(19)20)27-13-11-17(2)12-14-27/h3-8,17H,9-15H2,1-2H3,(H,23,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.2381 kcal/mol

Physical Properties
Molecular Weight: 392.507 g/mol	logS: -4.04323	SlogP: 3.02219	Reactive groups: 0

Topological Properties
Globularity: 0.0575697	Sterimol/B1: 2.29636	Sterimol/B2: 4.04081	Sterimol/B3: 5.45586
Sterimol/B4: 8.78772	Sterimol/L: 18.3506

Surface and Volume Properties
Accessible surface: 726.495	Positive charged surface: 487.185	Negative charged surface: 239.31	Volume: 393.875
Hydrophobic surface: 578.267	Hydrophilic surface: 148.228

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.