MMsINC Database Search


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MMsINC code: MMs00706652

Type: Neutral
Formula: C₁₇H₂₀ClN₅O₂

SMILES:

Clc1ccccc1Cn1c2c(nc1NCCCC)N(C)C(=O)NC2=O

InChI:

InChI=1/C17H20ClN5O2/c1-3-4-9-19-16-20-14-13(15(24)21-17(25)22(14)2)23(16)10-11-7-5-6-8-12(11)18/h5-8H,3-4,9-10H2,1-2H3,(H,19,20)(H,21,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-2.50875 kcal/mol

Physical Properties
Molecular Weight: 361.833 g/mol	logS: -4.73891	SlogP: 3.3628	Reactive groups: 0

Topological Properties
Globularity: 0.0868072	Sterimol/B1: 3.53863	Sterimol/B2: 3.86999	Sterimol/B3: 6.45241
Sterimol/B4: 6.46895	Sterimol/L: 15.104

Surface and Volume Properties
Accessible surface: 583.982	Positive charged surface: 400.93	Negative charged surface: 183.053	Volume: 329.875
Hydrophobic surface: 416.478	Hydrophilic surface: 167.504

Pharmacophoric Properties
Hydrogen bond donors: 2	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.