MMsINC Database Search


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MMsINC code: MMs01064942

Type: Neutral
Formula: C₂₁H₂₇N₅O₂

SMILES:

O(CC)c1cc(ccc1OCC)CCNc1ncnc2n3CCCCc3nc12

InChI:

InChI=1/C21H27N5O2/c1-3-27-16-9-8-15(13-17(16)28-4-2)10-11-22-20-19-21(24-14-23-20)26-12-6-5-7-18(26)25-19/h8-9,13-14H,3-7,10-12H2,1-2H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.0939 kcal/mol

Physical Properties
Molecular Weight: 381.48 g/mol	logS: -4.47745	SlogP: 3.88094	Reactive groups: 0

Topological Properties
Globularity: 0.0516592	Sterimol/B1: 2.48922	Sterimol/B2: 4.59737	Sterimol/B3: 4.74167
Sterimol/B4: 8.5339	Sterimol/L: 21.1136

Surface and Volume Properties
Accessible surface: 721.074	Positive charged surface: 569.632	Negative charged surface: 151.442	Volume: 377.875
Hydrophobic surface: 559.747	Hydrophilic surface: 161.327

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.