MMsINC Database Search


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MMsINC code: MMs00400115

Type: Tautomer
Formula: C₁₈H₂₂ClN₃O₃

SMILES:

Clc1ccc(cc1)C1N(CCN2CCNCC2)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/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.0321 kcal/mol

Physical Properties
Molecular Weight: 363.845 g/mol	logS: -2.65002	SlogP: 1.6251	Reactive groups: 1

Topological Properties
Globularity: 0.134638	Sterimol/B1: 2.27097	Sterimol/B2: 5.05946	Sterimol/B3: 6.20364
Sterimol/B4: 7.34325	Sterimol/L: 14.4558

Surface and Volume Properties
Accessible surface: 592.379	Positive charged surface: 380.505	Negative charged surface: 211.874	Volume: 335
Hydrophobic surface: 445.394	Hydrophilic surface: 146.985

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
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

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Parent related molecule:

MMs00400114
ASINEX-ZINC04904013