MMsINC Database Search


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MMsINC code: MMs01347153

Type: Neutral
Formula: C₁₆H₃₂N₄O₂+2

SMILES:

O=C(NC(C)C)C[N+]12CC[N+](CC1)(CC2)CC(=O)NC(C)C

InChI:

InChI=1/C16H30N4O2/c1-13(2)17-15(21)11-19-5-8-20(9-6-19,10-7-19)12-16(22)18-14(3)4/h13-14H,5-12H2,1-4H3/p+2/t19-,20+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=213.859 kcal/mol

Physical Properties
Molecular Weight: 312.458 g/mol	logS: -1.07722	SlogP: -0.3036	Reactive groups: 0

Topological Properties
Globularity: 0.0594229	Sterimol/B1: 3.6384	Sterimol/B2: 3.87611	Sterimol/B3: 4.07132
Sterimol/B4: 4.09448	Sterimol/L: 18.6119

Surface and Volume Properties
Accessible surface: 590.487	Positive charged surface: 492.821	Negative charged surface: 97.6653	Volume: 323.5
Hydrophobic surface: 416.483	Hydrophilic surface: 174.004

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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Ions/Tautomers related molecules: no related molecules available.