MMsINC Database Search


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MMsINC code: MMs03954390

Type: Neutral
Formula: C₂₀H₂₃NO₂

SMILES:

OC(=O)\C=C\c1ccc(cc1)-c1ncc(cc1)CCCCCC

InChI:

InChI=1/C20H23NO2/c1-2-3-4-5-6-17-9-13-19(21-15-17)18-11-7-16(8-12-18)10-14-20(22)23/h7-15H,2-6H2,1H3,(H,22,23)/b14-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.5676 kcal/mol

Physical Properties
Molecular Weight: 309.409 g/mol	logS: -5.73371	SlogP: 4.96917	Reactive groups: 0

Topological Properties
Globularity: 0.0335854	Sterimol/B1: 2.28098	Sterimol/B2: 2.88278	Sterimol/B3: 4.63301
Sterimol/B4: 5.43691	Sterimol/L: 22.8018

Surface and Volume Properties
Accessible surface: 625.515	Positive charged surface: 390.242	Negative charged surface: 230.094	Volume: 325.875
Hydrophobic surface: 485.809	Hydrophilic surface: 139.706

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs03954391
VITASM-ZINC04663238