MMsINC Database Search


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MMsINC code: MMs00999172

Type: Neutral
Formula: C₁₈H₂₂N₄O₂

SMILES:

O(C)c1cc(NC(=O)CN2CCN(CC2)c2ncccc2)ccc1

InChI:

InChI=1/C18H22N4O2/c1-24-16-6-4-5-15(13-16)20-18(23)14-21-9-11-22(12-10-21)17-7-2-3-8-19-17/h2-8,13H,9-12,14H2,1H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=157.417 kcal/mol

Physical Properties
Molecular Weight: 326.4 g/mol	logS: -2.45895	SlogP: 1.8509	Reactive groups: 0

Topological Properties
Globularity: 0.0410186	Sterimol/B1: 2.59064	Sterimol/B2: 3.39034	Sterimol/B3: 4.53575
Sterimol/B4: 5.60115	Sterimol/L: 20.0354

Surface and Volume Properties
Accessible surface: 604.334	Positive charged surface: 462.401	Negative charged surface: 141.934	Volume: 320.25
Hydrophobic surface: 532.519	Hydrophilic surface: 71.815

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

MMs00999173
CHEMDIV-ZINC06700063