MMsINC Database Search


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MMsINC code: MMs00929050

Type: Neutral
Formula: C₁₈H₂₉N₃O₄

SMILES:

O1CCN(CC1)CCNC(=O)c1c(C)c(n(CC)c1C)C(OCC)=O

InChI:

InChI=1/C18H29N3O4/c1-5-21-14(4)15(13(3)16(21)18(23)25-6-2)17(22)19-7-8-20-9-11-24-12-10-20/h5-12H2,1-4H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.0365 kcal/mol

Physical Properties
Molecular Weight: 351.447 g/mol	logS: -1.72054	SlogP: 1.62994	Reactive groups: 0

Topological Properties
Globularity: 0.0494802	Sterimol/B1: 2.51681	Sterimol/B2: 2.7659	Sterimol/B3: 5.15702
Sterimol/B4: 6.73416	Sterimol/L: 19.5966

Surface and Volume Properties
Accessible surface: 653.114	Positive charged surface: 500.344	Negative charged surface: 152.77	Volume: 354.625
Hydrophobic surface: 522.37	Hydrophilic surface: 130.744

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs00929051
CHEMDIV-ZINC04142791