MMsINC Database Search


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MMsINC code: MMs01996280

Type: Neutral
Formula: C₁₇H₂₄N₂O₃

SMILES:

O=C1NCCN(Cc2ccccc2C)C1CC(OCCC)=O

InChI:

InChI=1/C17H24N2O3/c1-3-10-22-16(20)11-15-17(21)18-8-9-19(15)12-14-7-5-4-6-13(14)2/h4-7,15H,3,8-12H2,1-2H3,(H,18,21)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.8657 kcal/mol

Physical Properties
Molecular Weight: 304.39 g/mol	logS: -2.87073	SlogP: 1.90512	Reactive groups: 1

Topological Properties
Globularity: 0.131679	Sterimol/B1: 3.16319	Sterimol/B2: 3.95083	Sterimol/B3: 4.50749
Sterimol/B4: 7.00524	Sterimol/L: 15.3853

Surface and Volume Properties
Accessible surface: 549.161	Positive charged surface: 392.865	Negative charged surface: 156.296	Volume: 306
Hydrophobic surface: 445.148	Hydrophilic surface: 104.013

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

search links for this molecule:

Ions/Tautomers related molecules

MMs01996281
IFLAB-ZINC02701934