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MMsINC code: MMs02301091

Type: Neutral
Formula: C₁₆H₂₀N₂O₂

SMILES:

O(C(=O)C1CCCN(C1)Cc1c2c([nH]c1)cccc2)C

InChI:

InChI=1/C16H20N2O2/c1-20-16(19)12-5-4-8-18(10-12)11-13-9-17-15-7-3-2-6-14(13)15/h2-3,6-7,9,12,17H,4-5,8,10-11H2,1H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.0197 kcal/mol

Physical Properties
Molecular Weight: 272.348 g/mol	logS: -2.26326	SlogP: 2.8193	Reactive groups: 0

Topological Properties
Globularity: 0.0887799	Sterimol/B1: 3.64539	Sterimol/B2: 3.65823	Sterimol/B3: 3.79036
Sterimol/B4: 5.53983	Sterimol/L: 15.927

Surface and Volume Properties
Accessible surface: 518.757	Positive charged surface: 377.496	Negative charged surface: 137.936	Volume: 274.75
Hydrophobic surface: 434.899	Hydrophilic surface: 83.858

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs02301092
NCID-ZINC01664908