MMsINC Database Search


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MMsINC code: MMs03402488

Type: Neutral
Formula: C₁₈H₃₀N₄O+2

SMILES:

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

InChI:

InChI=1/C18H28N4O/c1-2-3-8-22-17-7-5-4-6-16(17)19-18(22)15-21-11-9-20(10-12-21)13-14-23/h4-7,23H,2-3,8-15H2,1H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.2455 kcal/mol

Physical Properties
Molecular Weight: 318.465 g/mol	logS: -2.24147	SlogP: 0.4811	Reactive groups: 0

Topological Properties
Globularity: 0.131315	Sterimol/B1: 2.48763	Sterimol/B2: 3.04344	Sterimol/B3: 5.21678
Sterimol/B4: 9.44651	Sterimol/L: 16.1393

Surface and Volume Properties
Accessible surface: 593.389	Positive charged surface: 478.803	Negative charged surface: 114.586	Volume: 341.875
Hydrophobic surface: 461.808	Hydrophilic surface: 131.581

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.