MMsINC Database Search


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MMsINC code: MMs01210416

Type: Neutral
Formula: C₁₇H₂₇N₃O₂

SMILES:

O=C(N1CCN(CC1)C(=O)C)c1n(CC)c(C)c(CC)c1C

InChI:

InChI=1/C17H27N3O2/c1-6-15-12(3)16(20(7-2)13(15)4)17(22)19-10-8-18(9-11-19)14(5)21/h6-11H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.2303 kcal/mol

Physical Properties
Molecular Weight: 305.422 g/mol	logS: -1.61471	SlogP: 2.25791	Reactive groups: 0

Topological Properties
Globularity: 0.222311	Sterimol/B1: 2.11715	Sterimol/B2: 3.30324	Sterimol/B3: 5.50475
Sterimol/B4: 8.40193	Sterimol/L: 14.1693

Surface and Volume Properties
Accessible surface: 559.151	Positive charged surface: 394.661	Negative charged surface: 164.489	Volume: 320.875
Hydrophobic surface: 448.007	Hydrophilic surface: 111.144

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: no related molecules available.