MMsINC Database Search


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MMsINC code: MMs00511939

Type: Neutral
Formula: C₂₂H₂₈N₆O

SMILES:

O(C)c1ccccc1Nc1nc(nc(n1)N(CC)CC)Nc1cc(ccc1C)C

InChI:

InChI=1/C22H28N6O/c1-6-28(7-2)22-26-20(23-17-10-8-9-11-19(17)29-5)25-21(27-22)24-18-14-15(3)12-13-16(18)4/h8-14H,6-7H2,1-5H3,(H2,23,24,25,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.4483 kcal/mol

Physical Properties
Molecular Weight: 392.507 g/mol	logS: -6.76266	SlogP: 4.83044	Reactive groups: 0

Topological Properties
Globularity: 0.0986989	Sterimol/B1: 2.81884	Sterimol/B2: 4.28713	Sterimol/B3: 5.21697
Sterimol/B4: 10.3383	Sterimol/L: 15.4408

Surface and Volume Properties
Accessible surface: 697.98	Positive charged surface: 492.94	Negative charged surface: 205.04	Volume: 396.875
Hydrophobic surface: 579.627	Hydrophilic surface: 118.353

Pharmacophoric Properties
Hydrogen bond donors: 2	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.