MMsINC Database Search


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MMsINC code: MMs03431529

Type: Neutral
Formula: C₁₈H₂₀N₅O₂+

SMILES:

O=C1NC(=O)N(c2[nH]c3[n+](c12)cc(n3CCCC)-c1ccccc1)C

InChI:

InChI=1/C18H19N5O2/c1-3-4-10-22-13(12-8-6-5-7-9-12)11-23-14-15(19-17(22)23)21(2)18(25)20-16(14)24/h5-9,11H,3-4,10H2,1-2H3,(H,20,24,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.7639 kcal/mol

Physical Properties
Molecular Weight: 338.391 g/mol	logS: -4.8962	SlogP: 2.588	Reactive groups: 0

Topological Properties
Globularity: 0.0407345	Sterimol/B1: 2.26299	Sterimol/B2: 2.27826	Sterimol/B3: 4.18278
Sterimol/B4: 10.0996	Sterimol/L: 15.6786

Surface and Volume Properties
Accessible surface: 581.499	Positive charged surface: 406.026	Negative charged surface: 175.473	Volume: 320.625
Hydrophobic surface: 370.858	Hydrophilic surface: 210.641

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.