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MMsINC code: MMs01567151

Type: Tautomer
Formula: C₁₈H₂₂N₅O₃+

SMILES:

O=C1N(CC(=O)N)C(=O)N(c2[nH+]cn(c12)CCCC)Cc1ccccc1

InChI:

InChI=1/C18H21N5O3/c1-2-3-9-21-12-20-16-15(21)17(25)23(11-14(19)24)18(26)22(16)10-13-7-5-4-6-8-13/h4-8,12H,2-3,9-11H2,1H3,(H2,19,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=5.92123 kcal/mol

Physical Properties
Molecular Weight: 356.406 g/mol	logS: -3.7546	SlogP: 1.7028	Reactive groups: 0

Topological Properties
Globularity: 0.157643	Sterimol/B1: 2.59202	Sterimol/B2: 3.22197	Sterimol/B3: 5.0627
Sterimol/B4: 10.3561	Sterimol/L: 14.8117

Surface and Volume Properties
Accessible surface: 623.898	Positive charged surface: 436.159	Negative charged surface: 187.739	Volume: 340
Hydrophobic surface: 391.146	Hydrophilic surface: 232.752

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 3
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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Parent related molecule:

MMs01567150
ENAMINE-ZINC04936259