MMsINC Database Search


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MMsINC code: MMs00383840

Type: Neutral
Formula: C₁₈H₂₂N₄O₂

SMILES:

O(CC)c1cccc(\C=N/N2CCN(CC2)c2ncccc2)c1O

InChI:

InChI=1/C18H22N4O2/c1-2-24-16-7-5-6-15(18(16)23)14-20-22-12-10-21(11-13-22)17-8-3-4-9-19-17/h3-9,14,23H,2,10-13H2,1H3/b20-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=197.931 kcal/mol

Physical Properties
Molecular Weight: 326.4 g/mol	logS: -2.19798	SlogP: 2.342	Reactive groups: 0

Topological Properties
Globularity: 0.0696016	Sterimol/B1: 2.36148	Sterimol/B2: 3.62718	Sterimol/B3: 3.95552
Sterimol/B4: 6.58427	Sterimol/L: 18.3057

Surface and Volume Properties
Accessible surface: 590.664	Positive charged surface: 442.988	Negative charged surface: 147.675	Volume: 319.375
Hydrophobic surface: 464.174	Hydrophilic surface: 126.49

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.