MMsINC Database Search


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MMsINC code: MMs00825976

Type: Neutral
Formula: C₁₈H₂₂N₄O

SMILES:

O(CC)c1ccc(cc1)\C=N/N1CCN(CC1)c1ncccc1

InChI:

InChI=1/C18H22N4O/c1-2-23-17-8-6-16(7-9-17)15-20-22-13-11-21(12-14-22)18-5-3-4-10-19-18/h3-10,15H,2,11-14H2,1H3/b20-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=203.984 kcal/mol

Physical Properties
Molecular Weight: 310.401 g/mol	logS: -2.55993	SlogP: 2.6364	Reactive groups: 0

Topological Properties
Globularity: 0.0580053	Sterimol/B1: 2.33544	Sterimol/B2: 3.08845	Sterimol/B3: 3.86101
Sterimol/B4: 8.08056	Sterimol/L: 17.8766

Surface and Volume Properties
Accessible surface: 581.784	Positive charged surface: 430.542	Negative charged surface: 151.242	Volume: 312
Hydrophobic surface: 493.523	Hydrophilic surface: 88.261

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.