MMsINC Database Search


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MMsINC code: MMs03580480

Type: Neutral
Formula: C₁₈H₂₀N₅O₃+

SMILES:

O=C1NC(=O)N(c2[nH]c3[n+](c12)cc(n3CCCCO)-c1ccccc1)C

InChI:

InChI=1/C18H19N5O3/c1-21-15-14(16(25)20-18(21)26)23-11-13(12-7-3-2-4-8-12)22(17(23)19-15)9-5-6-10-24/h2-4,7-8,11,24H,5-6,9-10H2,1H3,(H,20,25,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.1139 kcal/mol

Physical Properties
Molecular Weight: 354.39 g/mol	logS: -4.053	SlogP: 1.5604	Reactive groups: 0

Topological Properties
Globularity: 0.0414721	Sterimol/B1: 2.74261	Sterimol/B2: 3.66009	Sterimol/B3: 4.56457
Sterimol/B4: 8.48303	Sterimol/L: 15.4166

Surface and Volume Properties
Accessible surface: 590.006	Positive charged surface: 423.637	Negative charged surface: 166.37	Volume: 324.625
Hydrophobic surface: 354.341	Hydrophilic surface: 235.665

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