MMsINC Database Search


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MMsINC code: MMs01025041

Type: Neutral
Formula: C₂₀H₂₈N₂O₂

SMILES:

OC(=O)c1n(c2c(ccc(c2)C)c1CNC1CCCCCC1)CC

InChI:

InChI=1/C20H28N2O2/c1-3-22-18-12-14(2)10-11-16(18)17(19(22)20(23)24)13-21-15-8-6-4-5-7-9-15/h10-12,15,21H,3-9,13H2,1-2H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.5063 kcal/mol

Physical Properties
Molecular Weight: 328.456 g/mol	logS: -4.2191	SlogP: 5.01302	Reactive groups: 0

Topological Properties
Globularity: 0.0586948	Sterimol/B1: 2.80568	Sterimol/B2: 3.59404	Sterimol/B3: 4.42924
Sterimol/B4: 8.25472	Sterimol/L: 15.8339

Surface and Volume Properties
Accessible surface: 601.453	Positive charged surface: 422.581	Negative charged surface: 173.739	Volume: 341.625
Hydrophobic surface: 487.553	Hydrophilic surface: 113.9

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.