MMsINC Database Search


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MMsINC code: MMs00694472

Type: Neutral
Formula: C₂₃H₂₃ClN₆

SMILES:

Clc1ccc(cc1)Cn1ncc2c1ncnc2N1CCN(CC1)c1ccccc1C

InChI:

InChI=1/C23H23ClN6/c1-17-4-2-3-5-21(17)28-10-12-29(13-11-28)22-20-14-27-30(23(20)26-16-25-22)15-18-6-8-19(24)9-7-18/h2-9,14,16H,10-13,15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=202.704 kcal/mol

Physical Properties
Molecular Weight: 418.932 g/mol	logS: -6.00089	SlogP: 4.42942	Reactive groups: 0

Topological Properties
Globularity: 0.0632964	Sterimol/B1: 3.12621	Sterimol/B2: 3.49909	Sterimol/B3: 5.47656
Sterimol/B4: 6.27238	Sterimol/L: 20.4208

Surface and Volume Properties
Accessible surface: 687.347	Positive charged surface: 439.984	Negative charged surface: 242.925	Volume: 397.5
Hydrophobic surface: 594.977	Hydrophilic surface: 92.37

Pharmacophoric Properties
Hydrogen bond donors: 0	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.