MMsINC Database Search


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MMsINC code: MMs03402999

Type: Neutral
Formula: C₁₅H₂₅N₄O₄+

SMILES:

O=C1N(CCCCCC)C(=O)N(c2[nH]c[n+](c12)CC(O)CO)C

InChI:

InChI=1/C15H24N4O4/c1-3-4-5-6-7-19-14(22)12-13(17(2)15(19)23)16-10-18(12)8-11(21)9-20/h10-11,20-21H,3-9H2,1-2H3/p+1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.967 kcal/mol

Physical Properties
Molecular Weight: 325.389 g/mol	logS: -2.3335	SlogP: 0.5141	Reactive groups: 0

Topological Properties
Globularity: 0.0581541	Sterimol/B1: 2.27316	Sterimol/B2: 4.51774	Sterimol/B3: 4.8144
Sterimol/B4: 7.57617	Sterimol/L: 16.7387

Surface and Volume Properties
Accessible surface: 596.92	Positive charged surface: 487.254	Negative charged surface: 109.665	Volume: 312.125
Hydrophobic surface: 370.054	Hydrophilic surface: 226.866

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 3
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.