MMsINC Database Search


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MMsINC code: MMs02363427

Type: Neutral
Formula: C₁₇H₁₇Cl₂N₃O

SMILES:

Clc1c(NC(=O)N2CCN(CC2)c2ccccc2)cccc1Cl

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.259 kcal/mol

Physical Properties
Molecular Weight: 350.249 g/mol	logS: -4.66137	SlogP: 4.3475	Reactive groups: 0

Topological Properties
Globularity: 0.0551836	Sterimol/B1: 2.097	Sterimol/B2: 3.97765	Sterimol/B3: 4.792
Sterimol/B4: 5.19455	Sterimol/L: 17.6778

Surface and Volume Properties
Accessible surface: 567.247	Positive charged surface: 305.263	Negative charged surface: 261.984	Volume: 311.375
Hydrophobic surface: 527.97	Hydrophilic surface: 39.277

Pharmacophoric Properties
Hydrogen bond donors: 1	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.