MMsINC Database Search


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MMsINC code: MMs03411983

Type: Neutral
Formula: C₁₉H₂₃ClN₅O₂+

SMILES:

Cl\C(=C/CN/1C2=C(N\C\1=[N+](\Cc1ccccc1)/C)N(C)C(=O)N(C)C2=O)
\C

InChI:

InChI=1/C19H22ClN5O2/c1-13(20)10-11-25-15-16(23(3)19(27)24(4)17(15)26)21-18(25)22(2)12-14-8-6-5-7-9-14/h5-10H,11-12H2,1-4H3/p+1/b13-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.2512 kcal/mol

Physical Properties
Molecular Weight: 388.879 g/mol	logS: -3.75432	SlogP: 2.3009	Reactive groups: 0

Topological Properties
Globularity: 0.170209	Sterimol/B1: 2.23257	Sterimol/B2: 4.16995	Sterimol/B3: 4.69469
Sterimol/B4: 10.0638	Sterimol/L: 14.7297

Surface and Volume Properties
Accessible surface: 614.812	Positive charged surface: 411.29	Negative charged surface: 203.522	Volume: 362.25
Hydrophobic surface: 517.495	Hydrophilic surface: 97.317

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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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Ions/Tautomers related molecules: no related molecules available.