MMsINC Database Search


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MMsINC code: MMs02120919

Type: Neutral
Formula: C₁₈H₂₂N₄O

SMILES:

O=C(Nc1ccc(nc1)N1CCN(CC1)C)c1ccccc1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=150.318 kcal/mol

Physical Properties
Molecular Weight: 310.401 g/mol	logS: -2.85605	SlogP: 2.39412	Reactive groups: 0

Topological Properties
Globularity: 0.0176176	Sterimol/B1: 2.08087	Sterimol/B2: 2.29356	Sterimol/B3: 3.51645
Sterimol/B4: 6.43268	Sterimol/L: 19.1097

Surface and Volume Properties
Accessible surface: 579.637	Positive charged surface: 442.7	Negative charged surface: 136.937	Volume: 312.375
Hydrophobic surface: 528.735	Hydrophilic surface: 50.902

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs02120920
KEYORGANICS-ZINC04072864