MMsINC Database Search


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MMsINC code: MMs01026721

Type: Neutral
Formula: C₁₇H₂₄N₂O₄

SMILES:

O1c2c(N(CC1C)C(=O)CCC(=O)NCCCOC)cccc2

InChI:

InChI=1/C17H24N2O4/c1-13-12-19(14-6-3-4-7-15(14)23-13)17(21)9-8-16(20)18-10-5-11-22-2/h3-4,6-7,13H,5,8-12H2,1-2H3,(H,18,20)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.476 kcal/mol

Physical Properties
Molecular Weight: 320.389 g/mol	logS: -2.28823	SlogP: 1.7334	Reactive groups: 0

Topological Properties
Globularity: 0.0128288	Sterimol/B1: 2.03596	Sterimol/B2: 2.85524	Sterimol/B3: 3.03111
Sterimol/B4: 8.90477	Sterimol/L: 20.5761

Surface and Volume Properties
Accessible surface: 625.347	Positive charged surface: 469.588	Negative charged surface: 155.758	Volume: 316.5
Hydrophobic surface: 512.591	Hydrophilic surface: 112.756

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: no related molecules available.