MMsINC Database Search


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MMsINC code: MMs00904912

Type: Neutral
Formula: C₁₇H₁₇Cl₂N₃O

SMILES:

Clc1cc(NC(=O)N2CCN(C2)Cc2ccccc2)ccc1Cl

InChI:

InChI=1/C17H17Cl2N3O/c18-15-7-6-14(10-16(15)19)20-17(23)22-9-8-21(12-22)11-13-4-2-1-3-5-13/h1-7,10H,8-9,11-12H2,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.2838 kcal/mol

Physical Properties
Molecular Weight: 350.249 g/mol	logS: -4.31091	SlogP: 4.567	Reactive groups: 0

Topological Properties
Globularity: 0.0417537	Sterimol/B1: 2.39921	Sterimol/B2: 3.16135	Sterimol/B3: 3.69438
Sterimol/B4: 7.04073	Sterimol/L: 17.4124

Surface and Volume Properties
Accessible surface: 591.469	Positive charged surface: 314.263	Negative charged surface: 277.206	Volume: 317.875
Hydrophobic surface: 541.771	Hydrophilic surface: 49.698

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.