MMsINC Database Search


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MMsINC code: MMs00400127

Type: Ionized
Formula: C₁₈H₂₃ClN₃O₃+

SMILES:

Clc1ccc(cc1)C1N(CC[NH+]2CCNCC2)C(=O)C(O)=C1C(=O)C

InChI:

InChI=1/C18H22ClN3O3/c1-12(23)15-16(13-2-4-14(19)5-3-13)22(18(25)17(15)24)11-10-21-8-6-20-7-9-21/h2-5,16,20,24H,6-11H2,1H3/p+1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.5361 kcal/mol

Physical Properties
Molecular Weight: 364.853 g/mol	logS: -2.62563	SlogP: 0.208	Reactive groups: 1

Topological Properties
Globularity: 0.106247	Sterimol/B1: 2.7513	Sterimol/B2: 4.41632	Sterimol/B3: 5.03334
Sterimol/B4: 8.19104	Sterimol/L: 15.6755

Surface and Volume Properties
Accessible surface: 605.967	Positive charged surface: 393.247	Negative charged surface: 212.72	Volume: 341.875
Hydrophobic surface: 445.175	Hydrophilic surface: 160.792

Pharmacophoric Properties
Hydrogen bond donors: 3	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:

MMs00400122
ASINEX-ZINC04904015