MMsINC Database Search


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MMsINC code: MMs00865452

Type: Neutral
Formula: C₁₇H₂₀ClN₃O

SMILES:

Clc1cc(N2CCN(CC2)C(=O)Cn2cccc2)c(cc1)C

InChI:

InChI=1/C17H20ClN3O/c1-14-4-5-15(18)12-16(14)20-8-10-21(11-9-20)17(22)13-19-6-2-3-7-19/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)=118.107 kcal/mol

Physical Properties
Molecular Weight: 317.82 g/mol	logS: -2.55404	SlogP: 3.06512	Reactive groups: 0

Topological Properties
Globularity: 0.0622709	Sterimol/B1: 1.969	Sterimol/B2: 3.27001	Sterimol/B3: 4.07434
Sterimol/B4: 8.04475	Sterimol/L: 16.9895

Surface and Volume Properties
Accessible surface: 564.833	Positive charged surface: 333.764	Negative charged surface: 231.069	Volume: 308.5
Hydrophobic surface: 499.255	Hydrophilic surface: 65.578

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.