MMsINC Database Search


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MMsINC code: MMs01058233

Type: Neutral
Formula: C₂₁H₂₆N₆O

SMILES:

O(C)c1cc(N2CCN(CC2)c2ncnc3n4CCCCCc4nc23)ccc1

InChI:

InChI=1/C21H26N6O/c1-28-17-7-5-6-16(14-17)25-10-12-26(13-11-25)20-19-21(23-15-22-20)27-9-4-2-3-8-18(27)24-19/h5-7,14-15H,2-4,8-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=210.846 kcal/mol

Physical Properties
Molecular Weight: 378.48 g/mol	logS: -4.14659	SlogP: 3.15427	Reactive groups: 0

Topological Properties
Globularity: 0.0366228	Sterimol/B1: 2.32775	Sterimol/B2: 2.40718	Sterimol/B3: 4.25776
Sterimol/B4: 8.53278	Sterimol/L: 18.9617

Surface and Volume Properties
Accessible surface: 649.277	Positive charged surface: 529.594	Negative charged surface: 119.683	Volume: 367.625
Hydrophobic surface: 546.063	Hydrophilic surface: 103.214

Pharmacophoric Properties
Hydrogen bond donors: 0	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.