MMsINC Database Search


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MMsINC code: MMs01122951

Type: Neutral
Formula: C₁₇H₂₀ClN₃O₂

SMILES:

Clc1ccc(cc1)-c1nc(on1)C1CCCN(C1)C(=O)CCC

InChI:

InChI=1/C17H20ClN3O2/c1-2-4-15(22)21-10-3-5-13(11-21)17-19-16(20-23-17)12-6-8-14(18)9-7-12/h6-9,13H,2-5,10-11H2,1H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.0977 kcal/mol

Physical Properties
Molecular Weight: 333.819 g/mol	logS: -5.17092	SlogP: 3.8961	Reactive groups: 0

Topological Properties
Globularity: 0.0456562	Sterimol/B1: 2.42966	Sterimol/B2: 3.36506	Sterimol/B3: 3.36843
Sterimol/B4: 6.29026	Sterimol/L: 19.8738

Surface and Volume Properties
Accessible surface: 598.075	Positive charged surface: 356.481	Negative charged surface: 241.594	Volume: 312.125
Hydrophobic surface: 499.645	Hydrophilic surface: 98.43

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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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Ions/Tautomers related molecules: no related molecules available.