MMsINC Database Search


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MMsINC code: MMs02610234

Type: Neutral
Formula: C₂₁H₂₂N₄O

SMILES:

O1CCN(CC1)c1nc(nc(c1)-c1cc(cnc1)-c1ccc(cc1)C)C

InChI:

InChI=1/C21H22N4O/c1-15-3-5-17(6-4-15)18-11-19(14-22-13-18)20-12-21(24-16(2)23-20)25-7-9-26-10-8-25/h3-6,11-14H,7-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.585 kcal/mol

Physical Properties
Molecular Weight: 346.434 g/mol	logS: -4.84752	SlogP: 3.65904	Reactive groups: 0

Topological Properties
Globularity: 0.0131564	Sterimol/B1: 3.00396	Sterimol/B2: 3.08558	Sterimol/B3: 4.70264
Sterimol/B4: 5.7941	Sterimol/L: 19.3444

Surface and Volume Properties
Accessible surface: 634.647	Positive charged surface: 438.851	Negative charged surface: 179.865	Volume: 346.125
Hydrophobic surface: 564.488	Hydrophilic surface: 70.159

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.