MMsINC Database Search


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MMsINC code: MMs03828143

Type: Neutral
Formula: C₂₀H₂₇N₃O₂

SMILES:

OCCCn1c(C)c(-c2ccc(N3CCCC3)cc2)c(C(=O)N)c1C

InChI:

InChI=1/C20H27N3O2/c1-14-18(19(20(21)25)15(2)23(14)12-5-13-24)16-6-8-17(9-7-16)22-10-3-4-11-22/h6-9,24H,3-5,10-13H2,1-2H3,(H2,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.015 kcal/mol

Physical Properties
Molecular Weight: 341.455 g/mol	logS: -3.50641	SlogP: 3.11984	Reactive groups: 0

Topological Properties
Globularity: 0.0632246	Sterimol/B1: 2.08742	Sterimol/B2: 2.49645	Sterimol/B3: 4.58197
Sterimol/B4: 7.37846	Sterimol/L: 18.0006

Surface and Volume Properties
Accessible surface: 623.059	Positive charged surface: 450.883	Negative charged surface: 172.176	Volume: 352
Hydrophobic surface: 454.975	Hydrophilic surface: 168.084

Pharmacophoric Properties
Hydrogen bond donors: 2	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.