MMsINC Database Search


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MMsINC code: MMs01855109

Type: Neutral
Formula: C₂₁H₂₂N₆O

SMILES:

O(CC)c1cc2c3ncnc(N4CCN(CC4)c4ncccc4)c3[nH]c2cc1

InChI:

InChI=1/C21H22N6O/c1-2-28-15-6-7-17-16(13-15)19-20(25-17)21(24-14-23-19)27-11-9-26(10-12-27)18-5-3-4-8-22-18/h3-8,13-14,25H,2,9-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=162.716 kcal/mol

Physical Properties
Molecular Weight: 374.448 g/mol	logS: -3.93309	SlogP: 3.2314	Reactive groups: 0

Topological Properties
Globularity: 0.0202444	Sterimol/B1: 3.15341	Sterimol/B2: 3.34148	Sterimol/B3: 3.66123
Sterimol/B4: 7.19717	Sterimol/L: 21.1308

Surface and Volume Properties
Accessible surface: 650.751	Positive charged surface: 474.156	Negative charged surface: 170.654	Volume: 358.5
Hydrophobic surface: 511.257	Hydrophilic surface: 139.494

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.