MMsINC Database Search


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MMsINC code: MMs02228800

Type: Neutral
Formula: C₁₈H₂₂N₂O₂

SMILES:

O(CC(O)CNC(C)C)c1c2c3c([nH]c2ccc1)cccc3

InChI:

InChI=1/C18H22N2O2/c1-12(2)19-10-13(21)11-22-17-9-5-8-16-18(17)14-6-3-4-7-15(14)20-16/h3-9,12-13,19-21H,10-11H2,1-2H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.5929 kcal/mol

Physical Properties
Molecular Weight: 298.386 g/mol	logS: -3.79066	SlogP: 3.0588	Reactive groups: 0

Topological Properties
Globularity: 0.0287494	Sterimol/B1: 2.22473	Sterimol/B2: 4.43195	Sterimol/B3: 5.64224
Sterimol/B4: 5.86079	Sterimol/L: 17.219

Surface and Volume Properties
Accessible surface: 573.642	Positive charged surface: 365.39	Negative charged surface: 198.48	Volume: 307.375
Hydrophobic surface: 458.641	Hydrophilic surface: 115.001

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02228801
NCID-ZINC01567835