MMsINC Database Search


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MMsINC code: MMs03858494

Type: Neutral
Formula: C₂₁H₃₀N₂O₂

SMILES:

OCCCn1c(CCCCC)c(-c2ccccc2C)c(C(=O)N)c1C

InChI:

InChI=1/C21H30N2O2/c1-4-5-6-12-18-20(17-11-8-7-10-15(17)2)19(21(22)25)16(3)23(18)13-9-14-24/h7-8,10-11,24H,4-6,9,12-14H2,1-3H3,(H2,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.4883 kcal/mol

Physical Properties
Molecular Weight: 342.483 g/mol	logS: -5.24797	SlogP: 4.25231	Reactive groups: 0

Topological Properties
Globularity: 0.22318	Sterimol/B1: 4.04461	Sterimol/B2: 4.62563	Sterimol/B3: 7.33919
Sterimol/B4: 7.66425	Sterimol/L: 14.7557

Surface and Volume Properties
Accessible surface: 644.801	Positive charged surface: 451.639	Negative charged surface: 193.162	Volume: 365.75
Hydrophobic surface: 479.824	Hydrophilic surface: 164.977

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.