MMsINC Database Search


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MMsINC code: MMs03756942

Type: Neutral
Formula: C₁₈H₂₇N₄O₂+

SMILES:

O=C(NC(CC)CC)C[n+]1c2c([nH]c1C(NC(=O)C)C)cccc2

InChI:

InChI=1/C18H26N4O2/c1-5-14(6-2)20-17(24)11-22-16-10-8-7-9-15(16)21-18(22)12(3)19-13(4)23/h7-10,12,14H,5-6,11H2,1-4H3,(H2,19,20,23,24)/p+1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.4242 kcal/mol

Physical Properties
Molecular Weight: 331.44 g/mol	logS: -3.21725	SlogP: 2.3192	Reactive groups: 0

Topological Properties
Globularity: 0.155926	Sterimol/B1: 2.43616	Sterimol/B2: 3.95726	Sterimol/B3: 5.76271
Sterimol/B4: 9.37694	Sterimol/L: 13.2835

Surface and Volume Properties
Accessible surface: 606.804	Positive charged surface: 409.916	Negative charged surface: 196.888	Volume: 341.125
Hydrophobic surface: 460.613	Hydrophilic surface: 146.191

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
Chiral centers: 1

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.