MMsINC Database Search


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MMsINC code: MMs03392467

Type: Neutral
Formula: C₁₈H₂₀N₅O₂+

SMILES:

O(C)c1cc2c3N=CN(CCC[n+]4cc[nH]c4)C(=O)c3n(c2cc1)C

InChI:

InChI=1/C18H19N5O2/c1-21-15-5-4-13(25-2)10-14(15)16-17(21)18(24)23(12-20-16)8-3-7-22-9-6-19-11-22/h4-6,9-12H,3,7-8H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.0866 kcal/mol

Physical Properties
Molecular Weight: 338.391 g/mol	logS: -2.8389	SlogP: 2.634	Reactive groups: 0

Topological Properties
Globularity: 0.0633674	Sterimol/B1: 1.9858	Sterimol/B2: 3.94561	Sterimol/B3: 4.11855
Sterimol/B4: 6.95671	Sterimol/L: 18.6864

Surface and Volume Properties
Accessible surface: 605.64	Positive charged surface: 495.98	Negative charged surface: 104.1	Volume: 322.875
Hydrophobic surface: 427.069	Hydrophilic surface: 178.571

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