MMsINC Database Search


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MMsINC code: MMs00083199

Type: Neutral
Formula: C₁₈H₂₆N₄O₂

SMILES:

O=C(N1CCN(CC1)C)c1ccc(cc1)C(=O)N1CCN(CC1)C

InChI:

InChI=1/C18H26N4O2/c1-19-7-11-21(12-8-19)17(23)15-3-5-16(6-4-15)18(24)22-13-9-20(2)10-14-22/h3-6H,7-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=150.854 kcal/mol

Physical Properties
Molecular Weight: 330.432 g/mol	logS: -1.55862	SlogP: 0.4618	Reactive groups: 0

Topological Properties
Globularity: 0.0733537	Sterimol/B1: 2.11251	Sterimol/B2: 3.37248	Sterimol/B3: 4.46325
Sterimol/B4: 6.25866	Sterimol/L: 17.3163

Surface and Volume Properties
Accessible surface: 592.964	Positive charged surface: 489.501	Negative charged surface: 103.462	Volume: 330.25
Hydrophobic surface: 519.771	Hydrophilic surface: 73.193

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

MMs00083200
ASINEX-ZINC00157738