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MMsINC code: MMs01861606

Type: Ionized
Formula: C₁₈H₂₄N₅O₂+

SMILES:

O(CC)c1cc2c3N=CN(CCN4CC[NH2+]CC4)C(=O)c3[nH]c2cc1

InChI:

InChI=1/C18H23N5O2/c1-2-25-13-3-4-15-14(11-13)16-17(21-15)18(24)23(12-20-16)10-9-22-7-5-19-6-8-22/h3-4,11-12,19,21H,2,5-10H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.6483 kcal/mol

Physical Properties
Molecular Weight: 342.423 g/mol	logS: -2.59143	SlogP: 0.5612	Reactive groups: 0

Topological Properties
Globularity: 0.0284275	Sterimol/B1: 2.11839	Sterimol/B2: 3.0243	Sterimol/B3: 3.81654
Sterimol/B4: 6.46058	Sterimol/L: 20.9443

Surface and Volume Properties
Accessible surface: 630.544	Positive charged surface: 490.052	Negative charged surface: 134.551	Volume: 334.25
Hydrophobic surface: 441.012	Hydrophilic surface: 189.532

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
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

search links for this molecule:

Parent related molecule:

MMs01861605
IBS-ZINC02430535