MMsINC Database Search


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MMsINC code: MMs03121774

Type: Ionized
Formula: C₁₆H₂₅N₄O₂+

SMILES:

OCC[NH+]1CCN(CC1)c1ncccc1C(=O)N1CCCC1

InChI:

InChI=1/C16H24N4O2/c21-13-12-18-8-10-19(11-9-18)15-14(4-3-5-17-15)16(22)20-6-1-2-7-20/h3-5,21H,1-2,6-13H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.7198 kcal/mol

Physical Properties
Molecular Weight: 305.402 g/mol	logS: -0.77773	SlogP: -0.9852	Reactive groups: 0

Topological Properties
Globularity: 0.0996806	Sterimol/B1: 3.05246	Sterimol/B2: 3.44564	Sterimol/B3: 3.54913
Sterimol/B4: 8.91954	Sterimol/L: 13.5849

Surface and Volume Properties
Accessible surface: 548.607	Positive charged surface: 462.761	Negative charged surface: 85.8461	Volume: 305.75
Hydrophobic surface: 445.739	Hydrophilic surface: 102.868

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs03121773
PUBCHEM-ZINC04455642