MMsINC Database Search


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MMsINC code: MMs01936243

Type: Neutral
Formula: C₁₆H₂₁N₃O₂

SMILES:

O1CCN(CC1)CCCNC(=O)c1c2[nH]ccc2ccc1

InChI:

InChI=1/C16H21N3O2/c20-16(14-4-1-3-13-5-7-17-15(13)14)18-6-2-8-19-9-11-21-12-10-19/h1,3-5,7,17H,2,6,8-12H2,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.5305 kcal/mol

Physical Properties
Molecular Weight: 287.363 g/mol	logS: -2.21205	SlogP: 1.62	Reactive groups: 0

Topological Properties
Globularity: 0.0220845	Sterimol/B1: 2.54515	Sterimol/B2: 2.68431	Sterimol/B3: 3.64454
Sterimol/B4: 6.38235	Sterimol/L: 18.2093

Surface and Volume Properties
Accessible surface: 553.52	Positive charged surface: 398.562	Negative charged surface: 148.573	Volume: 286.25
Hydrophobic surface: 458.794	Hydrophilic surface: 94.726

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01936244
IBS-ZINC05270350