MMsINC Database Search


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MMsINC code: MMs00070732

Type: Neutral
Formula: C₁₈H₂₀ClN₃O₂

SMILES:

Clc1cc(C)c(OCC(=O)N2CCN(CC2)c2ncccc2)cc1

InChI:

InChI=1/C18H20ClN3O2/c1-14-12-15(19)5-6-16(14)24-13-18(23)22-10-8-21(9-11-22)17-4-2-3-7-20-17/h2-7,12H,8-11,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.12 kcal/mol

Physical Properties
Molecular Weight: 345.83 g/mol	logS: -3.32031	SlogP: 2.77102	Reactive groups: 0

Topological Properties
Globularity: 0.0424467	Sterimol/B1: 2.56759	Sterimol/B2: 2.86225	Sterimol/B3: 4.41727
Sterimol/B4: 6.83461	Sterimol/L: 18.767

Surface and Volume Properties
Accessible surface: 607.195	Positive charged surface: 386.101	Negative charged surface: 221.094	Volume: 323.375
Hydrophobic surface: 549.055	Hydrophilic surface: 58.14

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