MMsINC Database Search


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MMsINC code: MMs00770013

Type: Neutral
Formula: C₁₇H₂₁ClN₂

SMILES:

Clc1cc2nc(NC3CCCCCC3)cc(c2cc1)C

InChI:

InChI=1/C17H21ClN2/c1-12-10-17(19-14-6-4-2-3-5-7-14)20-16-11-13(18)8-9-15(12)16/h8-11,14H,2-7H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.8446 kcal/mol

Physical Properties
Molecular Weight: 288.822 g/mol	logS: -5.27571	SlogP: 5.33132	Reactive groups: 0

Topological Properties
Globularity: 0.0604288	Sterimol/B1: 1.969	Sterimol/B2: 2.99269	Sterimol/B3: 4.07033
Sterimol/B4: 7.00239	Sterimol/L: 16.0058

Surface and Volume Properties
Accessible surface: 519.421	Positive charged surface: 308.65	Negative charged surface: 205.461	Volume: 287.375
Hydrophobic surface: 474.465	Hydrophilic surface: 44.956

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.