MMsINC Database Search


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MMsINC code: MMs01177517

Type: Neutral
Formula: C₁₇H₁₉ClN₃O₃+

SMILES:

Clc1cccc(N2CN(CC2=O)C(=O)C[NH2+]Cc2occc2)c1C

InChI:

InChI=1/C17H18ClN3O3/c1-12-14(18)5-2-6-15(12)21-11-20(10-17(21)23)16(22)9-19-8-13-4-3-7-24-13/h2-7,19H,8-11H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.5063 kcal/mol

Physical Properties
Molecular Weight: 348.81 g/mol	logS: -3.55868	SlogP: 1.40412	Reactive groups: 0

Topological Properties
Globularity: 0.0252351	Sterimol/B1: 2.12592	Sterimol/B2: 2.36245	Sterimol/B3: 4.10584
Sterimol/B4: 6.77198	Sterimol/L: 20.0575

Surface and Volume Properties
Accessible surface: 602.946	Positive charged surface: 342.255	Negative charged surface: 260.691	Volume: 322.875
Hydrophobic surface: 490.941	Hydrophilic surface: 112.005

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

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Ions/Tautomers related molecules

MMs01177518
COMGENEX-ZINC06670514