MMsINC Database Search


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MMsINC code: MMs00978012

Type: Neutral
Formula: C₁₇H₂₇N₃O₂

SMILES:

O=C(C)c1c(C)c([nH]c1C)C(=O)NCCN1CCCCCC1

InChI:

InChI=1/C17H27N3O2/c1-12-15(14(3)21)13(2)19-16(12)17(22)18-8-11-20-9-6-4-5-7-10-20/h19H,4-11H2,1-3H3,(H,18,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.2922 kcal/mol

Physical Properties
Molecular Weight: 305.422 g/mol	logS: -1.76709	SlogP: 2.43994	Reactive groups: 0

Topological Properties
Globularity: 0.0370542	Sterimol/B1: 1.98909	Sterimol/B2: 2.63926	Sterimol/B3: 4.22166
Sterimol/B4: 7.22854	Sterimol/L: 18.1261

Surface and Volume Properties
Accessible surface: 592.648	Positive charged surface: 425.648	Negative charged surface: 167	Volume: 314.75
Hydrophobic surface: 487.779	Hydrophilic surface: 104.869

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs00978013
CHEMDIV-ZINC05005645