MMsINC Database Search


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MMsINC code: MMs00339801

Type: Neutral
Formula: C₁₅H₂₀N₂O₄

SMILES:

O1CCN(CC1)CCNC(=O)c1cc2OCCOc2cc1

InChI:

InChI=1/C15H20N2O4/c18-15(16-3-4-17-5-7-19-8-6-17)12-1-2-13-14(11-12)21-10-9-20-13/h1-2,11H,3-10H2,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.5446 kcal/mol

Physical Properties
Molecular Weight: 292.335 g/mol	logS: -1.96998	SlogP: 0.5198	Reactive groups: 0

Topological Properties
Globularity: 0.0236636	Sterimol/B1: 3.02653	Sterimol/B2: 3.09935	Sterimol/B3: 3.14915
Sterimol/B4: 4.81172	Sterimol/L: 18.097

Surface and Volume Properties
Accessible surface: 539.362	Positive charged surface: 426.623	Negative charged surface: 112.739	Volume: 276.125
Hydrophobic surface: 461.475	Hydrophilic surface: 77.887

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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

MMs00339802
ASINEX-ZINC04476143