MMsINC Database Search


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MMsINC code: MMs00973412

Type: Neutral
Formula: C₂₂H₂₂ClN₅O

SMILES:

Clc1c2CCCCc2nc2c1ccc(c2)C(=O)N1CCN(CC1)c1ncccn1

InChI:

InChI=1/C22H22ClN5O/c23-20-16-4-1-2-5-18(16)26-19-14-15(6-7-17(19)20)21(29)27-10-12-28(13-11-27)22-24-8-3-9-25-22/h3,6-9,14H,1-2,4-5,10-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.328 kcal/mol

Physical Properties
Molecular Weight: 407.905 g/mol	logS: -5.21185	SlogP: 3.51934	Reactive groups: 0

Topological Properties
Globularity: 0.0636422	Sterimol/B1: 2.25485	Sterimol/B2: 3.43646	Sterimol/B3: 4.99993
Sterimol/B4: 7.79131	Sterimol/L: 19.0884

Surface and Volume Properties
Accessible surface: 651.381	Positive charged surface: 457.711	Negative charged surface: 188.712	Volume: 373.375
Hydrophobic surface: 570.876	Hydrophilic surface: 80.505

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.