MMsINC Database Search


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MMsINC code: MMs01128786

Type: Neutral
Formula: C₂₁H₂₇N₅O₂

SMILES:

O(C)c1cc(NC(=O)N2Cc3c(nc(nc3N3CCCCC3)C)CC2)ccc1

InChI:

InChI=1/C21H27N5O2/c1-15-22-19-9-12-26(21(27)24-16-7-6-8-17(13-16)28-2)14-18(19)20(23-15)25-10-4-3-5-11-25/h6-8,13H,3-5,9-12,14H2,1-2H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.014 kcal/mol

Physical Properties
Molecular Weight: 381.48 g/mol	logS: -3.36524	SlogP: 3.64049	Reactive groups: 0

Topological Properties
Globularity: 0.0683255	Sterimol/B1: 2.57054	Sterimol/B2: 3.92603	Sterimol/B3: 5.22744
Sterimol/B4: 8.53856	Sterimol/L: 17.27

Surface and Volume Properties
Accessible surface: 673.839	Positive charged surface: 512.345	Negative charged surface: 161.494	Volume: 373.25
Hydrophobic surface: 599.74	Hydrophilic surface: 74.099

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.