MMsINC Database Search


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MMsINC code: MMs01327422

Type: Neutral
Formula: C₁₇H₂₃N₃O₂

SMILES:

O=C(N1CCc2c(C1)cccc2)CN1CCN(CC1)C(=O)C

InChI:

InChI=1/C17H23N3O2/c1-14(21)19-10-8-18(9-11-19)13-17(22)20-7-6-15-4-2-3-5-16(15)12-20/h2-5H,6-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.0425 kcal/mol

Physical Properties
Molecular Weight: 301.39 g/mol	logS: -1.72956	SlogP: 1.00177	Reactive groups: 0

Topological Properties
Globularity: 0.0972116	Sterimol/B1: 2.45791	Sterimol/B2: 2.91371	Sterimol/B3: 5.21991
Sterimol/B4: 5.59437	Sterimol/L: 16.6334

Surface and Volume Properties
Accessible surface: 554.218	Positive charged surface: 399.25	Negative charged surface: 154.968	Volume: 303.25
Hydrophobic surface: 487.034	Hydrophilic surface: 67.184

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs01327423
ENAMINE-ZINC03245558