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MMsINC code: MMs01473768

Type: Ionized
Formula: C₁₉H₂₄N₅O₂+

SMILES:

O=C(C)c1cc(NC(=O)C([NH+]2CCN(CC2)c2ncccn2)C)ccc1

InChI:

InChI=1/C19H23N5O2/c1-14(18(26)22-17-6-3-5-16(13-17)15(2)25)23-9-11-24(12-10-23)19-20-7-4-8-21-19/h3-8,13-14H,9-12H2,1-2H3,(H,22,26)/p+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.8006 kcal/mol

Physical Properties
Molecular Weight: 354.434 g/mol	logS: -3.47514	SlogP: 0.4113	Reactive groups: 0

Topological Properties
Globularity: 0.0433224	Sterimol/B1: 2.30424	Sterimol/B2: 2.79051	Sterimol/B3: 4.74681
Sterimol/B4: 7.53815	Sterimol/L: 19.7755

Surface and Volume Properties
Accessible surface: 635.25	Positive charged surface: 459.55	Negative charged surface: 175.7	Volume: 351.875
Hydrophobic surface: 496.523	Hydrophilic surface: 138.727

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

MMs01473767
ENAMINE-ZINC03495673