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MMsINC code: MMs01431730

Type: Ionized
Formula: C₁₄H₂₂N₅O₂+

SMILES:

O=C(NC(=O)NC)C([NH+]1CCN(CC1)c1ncccc1)C

InChI:

InChI=1/C14H21N5O2/c1-11(13(20)17-14(21)15-2)18-7-9-19(10-8-18)12-5-3-4-6-16-12/h3-6,11H,7-10H2,1-2H3,(H2,15,17,20,21)/p+1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.9607 kcal/mol

Physical Properties
Molecular Weight: 292.363 g/mol	logS: -1.11606	SlogP: -1.3694	Reactive groups: 0

Topological Properties
Globularity: 0.0506942	Sterimol/B1: 2.06989	Sterimol/B2: 2.48324	Sterimol/B3: 5.01337
Sterimol/B4: 5.39747	Sterimol/L: 18.8191

Surface and Volume Properties
Accessible surface: 555.203	Positive charged surface: 433.647	Negative charged surface: 121.557	Volume: 289.875
Hydrophobic surface: 399.152	Hydrophilic surface: 156.051

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs01431729
ENAMINE-ZINC03420630