MMsINC Database Search


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MMsINC code: MMs02023324

Type: Neutral
Formula: C₁₈H₂₀N₂O₂

SMILES:

O=C(C(=O)NCCC=1CCCCC=1)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C18H20N2O2/c21-17(15-12-20-16-9-5-4-8-14(15)16)18(22)19-11-10-13-6-2-1-3-7-13/h4-6,8-9,12,20H,1-3,7,10-11H2,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.8639 kcal/mol

Physical Properties
Molecular Weight: 296.37 g/mol	logS: -4.11961	SlogP: 3.3573	Reactive groups: 0

Topological Properties
Globularity: 0.0305542	Sterimol/B1: 2.4493	Sterimol/B2: 3.2999	Sterimol/B3: 3.63375
Sterimol/B4: 5.80266	Sterimol/L: 19.2104

Surface and Volume Properties
Accessible surface: 566.23	Positive charged surface: 361.52	Negative charged surface: 198.867	Volume: 297.125
Hydrophobic surface: 434.097	Hydrophilic surface: 132.133

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.