MMsINC Database Search


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MMsINC code: MMs01066545

Type: Neutral
Formula: C₁₇H₂₀ClN₃O

SMILES:

Clc1ccc(cc1)-c1n[nH]c(c1)C(=O)NC1CCCCCC1

InChI:

InChI=1/C17H20ClN3O/c18-13-9-7-12(8-10-13)15-11-16(21-20-15)17(22)19-14-5-3-1-2-4-6-14/h7-11,14H,1-6H2,(H,19,22)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.868 kcal/mol

Physical Properties
Molecular Weight: 317.82 g/mol	logS: -5.2358	SlogP: 4.1827	Reactive groups: 0

Topological Properties
Globularity: 0.0294791	Sterimol/B1: 2.50156	Sterimol/B2: 3.02992	Sterimol/B3: 3.74347
Sterimol/B4: 5.06467	Sterimol/L: 19.4251

Surface and Volume Properties
Accessible surface: 562.639	Positive charged surface: 321.754	Negative charged surface: 240.885	Volume: 302.125
Hydrophobic surface: 467.007	Hydrophilic surface: 95.632

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.