MMsINC Database Search


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MMsINC code: MMs03465798

Type: Neutral
Formula: C₁₇H₂₈N₄O+2

SMILES:

OCC[NH+]1CCN(CC1)Cc1[n+](c2c([nH]1)cccc2)CCC

InChI:

InChI=1/C17H26N4O/c1-2-7-21-16-6-4-3-5-15(16)18-17(21)14-20-10-8-19(9-11-20)12-13-22/h3-6,22H,2,7-14H2,1H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.6638 kcal/mol

Physical Properties
Molecular Weight: 304.438 g/mol	logS: -1.72625	SlogP: 0.091	Reactive groups: 0

Topological Properties
Globularity: 0.116915	Sterimol/B1: 2.10645	Sterimol/B2: 3.28319	Sterimol/B3: 4.6655
Sterimol/B4: 8.77509	Sterimol/L: 16.1473

Surface and Volume Properties
Accessible surface: 568.187	Positive charged surface: 461.775	Negative charged surface: 106.412	Volume: 326.125
Hydrophobic surface: 438.561	Hydrophilic surface: 129.626

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 3
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.