MMsINC Database Search


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MMsINC code: MMs00237560

Type: Neutral
Formula: C₁₉H₂₃ClN₆O

SMILES:

Clc1ccccc1Cn1nnc2c1nc(nc2N1CCOCC1)C(C)(C)C

InChI:

InChI=1/C19H23ClN6O/c1-19(2,3)18-21-16(25-8-10-27-11-9-25)15-17(22-18)26(24-23-15)12-13-6-4-5-7-14(13)20/h4-7H,8-12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=167.481 kcal/mol

Physical Properties
Molecular Weight: 386.887 g/mol	logS: -4.34797	SlogP: 3.3235	Reactive groups: 0

Topological Properties
Globularity: 0.13263	Sterimol/B1: 2.54833	Sterimol/B2: 3.87421	Sterimol/B3: 4.3026
Sterimol/B4: 9.26427	Sterimol/L: 15.1132

Surface and Volume Properties
Accessible surface: 605.49	Positive charged surface: 412.469	Negative charged surface: 193.021	Volume: 358.5
Hydrophobic surface: 466.163	Hydrophilic surface: 139.327

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.