MMsINC Database Search


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MMsINC code: MMs01067350

Type: Neutral
Formula: C₂₂H₂₈N₆O₂

SMILES:

O(C)c1ccc(-n2nc3c(c2C)c(nnc3N2CCC(CC2)C(=O)NCC)C)cc1

InChI:

InChI=1/C22H28N6O2/c1-5-23-22(29)16-10-12-27(13-11-16)21-20-19(14(2)24-25-21)15(3)28(26-20)17-6-8-18(30-4)9-7-17/h6-9,16H,5,10-13H2,1-4H3,(H,23,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=169.209 kcal/mol

Physical Properties
Molecular Weight: 408.506 g/mol	logS: -3.84462	SlogP: 2.79344	Reactive groups: 0

Topological Properties
Globularity: 0.0434586	Sterimol/B1: 2.42735	Sterimol/B2: 4.37972	Sterimol/B3: 4.63167
Sterimol/B4: 10.3084	Sterimol/L: 17.3848

Surface and Volume Properties
Accessible surface: 707.504	Positive charged surface: 499.831	Negative charged surface: 202.561	Volume: 396.75
Hydrophobic surface: 570.127	Hydrophilic surface: 137.377

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.