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MMsINC code: MMs02339954

Type: Neutral
Formula: C₁₅H₁₉Cl₂N₃O₂

SMILES:

ClCCN(CCCl)c1cc2[nH]cc(c2cc1)CC(N)C(O)=O

InChI:

InChI=1/C15H19Cl2N3O2/c16-3-5-20(6-4-17)11-1-2-12-10(7-13(18)15(21)22)9-19-14(12)8-11/h1-2,8-9,13,19H,3-7,18H2,(H,21,22)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.7374 kcal/mol

Physical Properties
Molecular Weight: 344.242 g/mol	logS: -2.85498	SlogP: 2.40627	Reactive groups: 1

Topological Properties
Globularity: 0.0729976	Sterimol/B1: 3.06485	Sterimol/B2: 3.75312	Sterimol/B3: 4.76999
Sterimol/B4: 6.08157	Sterimol/L: 16.0454

Surface and Volume Properties
Accessible surface: 577.668	Positive charged surface: 311.391	Negative charged surface: 261.565	Volume: 307.25
Hydrophobic surface: 242.927	Hydrophilic surface: 334.741

Pharmacophoric Properties
Hydrogen bond donors: 4	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.