MMsINC Database Search


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MMsINC code: MMs01948874

Type: Neutral
Formula: C₁₆H₂₂N₄O₂

SMILES:

OCCN1CCN(CC1)C(=O)CCc1[nH]c2c(n1)cccc2

InChI:

InChI=1/C16H22N4O2/c21-12-11-19-7-9-20(10-8-19)16(22)6-5-15-17-13-3-1-2-4-14(13)18-15/h1-4,21H,5-12H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.3175 kcal/mol

Physical Properties
Molecular Weight: 302.378 g/mol	logS: -1.46412	SlogP: 0.63197	Reactive groups: 0

Topological Properties
Globularity: 0.0525582	Sterimol/B1: 2.96563	Sterimol/B2: 3.0196	Sterimol/B3: 4.27132
Sterimol/B4: 5.89189	Sterimol/L: 17.287

Surface and Volume Properties
Accessible surface: 580.243	Positive charged surface: 438.284	Negative charged surface: 141.959	Volume: 296.625
Hydrophobic surface: 454.575	Hydrophilic surface: 125.668

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs01948875
IBS-ZINC05452127