MMsINC Database Search


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MMsINC code: MMs00274877

Type: Neutral
Formula: C₁₆H₂₇N₃O

SMILES:

O1CCN(CC1)CCCNCc1ccc(N(C)C)cc1

InChI:

InChI=1/C16H27N3O/c1-18(2)16-6-4-15(5-7-16)14-17-8-3-9-19-10-12-20-13-11-19/h4-7,17H,3,8-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.9277 kcal/mol

Physical Properties
Molecular Weight: 277.412 g/mol	logS: -1.44393	SlogP: 1.8309	Reactive groups: 0

Topological Properties
Globularity: 0.0501956	Sterimol/B1: 2.35593	Sterimol/B2: 4.21192	Sterimol/B3: 4.46446
Sterimol/B4: 5.37162	Sterimol/L: 18.9171

Surface and Volume Properties
Accessible surface: 585.291	Positive charged surface: 502.465	Negative charged surface: 82.8261	Volume: 302.75
Hydrophobic surface: 549.727	Hydrophilic surface: 35.564

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs00274878
ASINEX-ZINC02565417