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MMsINC code: MMs00271834

Type: Neutral
Formula: C₁₈H₂₂N₂O₂

SMILES:

O(CCNCC(O)Cn1c2c(c3c1cccc3)cccc2)C

InChI:

InChI=1/C18H22N2O2/c1-22-11-10-19-12-14(21)13-20-17-8-4-2-6-15(17)16-7-3-5-9-18(16)20/h2-9,14,19,21H,10-13H2,1H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.7084 kcal/mol

Physical Properties
Molecular Weight: 298.386 g/mol	logS: -3.12251	SlogP: 2.6578	Reactive groups: 0

Topological Properties
Globularity: 0.0793389	Sterimol/B1: 2.30332	Sterimol/B2: 5.05327	Sterimol/B3: 5.31269
Sterimol/B4: 6.71843	Sterimol/L: 16.044

Surface and Volume Properties
Accessible surface: 576.456	Positive charged surface: 400.477	Negative charged surface: 164.279	Volume: 307.75
Hydrophobic surface: 526.446	Hydrophilic surface: 50.01

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00271835
ASINEX-ZINC02459139