MMsINC Database Search


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MMsINC code: MMs00766183

Type: Ionized
Formula: C₁₆H₃₂N₄O₂+2

SMILES:

O=C(NCCNC(=O)C[NH+]1CCCCC1)C[NH+]1CCCCC1

InChI:

InChI=1/C16H30N4O2/c21-15(13-19-9-3-1-4-10-19)17-7-8-18-16(22)14-20-11-5-2-6-12-20/h1-14H2,(H,17,21)(H,18,22)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.6436 kcal/mol

Physical Properties
Molecular Weight: 312.458 g/mol	logS: -1.19098	SlogP: -2.6436	Reactive groups: 0

Topological Properties
Globularity: 0.0271318	Sterimol/B1: 3.14363	Sterimol/B2: 3.37457	Sterimol/B3: 3.38129
Sterimol/B4: 4.53675	Sterimol/L: 20.58

Surface and Volume Properties
Accessible surface: 635.641	Positive charged surface: 548.101	Negative charged surface: 87.5399	Volume: 334.5
Hydrophobic surface: 504.369	Hydrophilic surface: 131.272

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
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:

MMs00766182
CHEMBRIDGE-ZINC04197586