MMsINC Database Search


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MMsINC code: MMs00128910

Type: Neutral
Formula: C₂₀H₂₈N₂O₂

SMILES:

O1c2c(ccc(N(CC)CC)c2)C(NC2CCCCC2C)=CC1=O

InChI:

InChI=1/C20H28N2O2/c1-4-22(5-2)15-10-11-16-18(13-20(23)24-19(16)12-15)21-17-9-7-6-8-14(17)3/h10-14,17,21H,4-9H2,1-3H3/t14-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.1199 kcal/mol

Physical Properties
Molecular Weight: 328.456 g/mol	logS: -4.85823	SlogP: 3.961	Reactive groups: 0

Topological Properties
Globularity: 0.0966628	Sterimol/B1: 2.50671	Sterimol/B2: 3.56381	Sterimol/B3: 5.22756
Sterimol/B4: 8.75183	Sterimol/L: 15.2317

Surface and Volume Properties
Accessible surface: 586.143	Positive charged surface: 407.632	Negative charged surface: 178.511	Volume: 340.125
Hydrophobic surface: 443.056	Hydrophilic surface: 143.087

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.