MMsINC Database Search


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MMsINC code: MMs02113336

Type: Neutral
Formula: C₂₅H₂₆ClN₃

SMILES:

Clc1ncccc1-c1nc2cc(C)c(cc2n1Cc1ccc(cc1)C(C)(C)C)C

InChI:

InChI=1/C25H26ClN3/c1-16-13-21-22(14-17(16)2)29(24(28-21)20-7-6-12-27-23(20)26)15-18-8-10-19(11-9-18)25(3,4)5/h6-14H,15H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.786 kcal/mol

Physical Properties
Molecular Weight: 403.957 g/mol	logS: -8.90698	SlogP: 6.98074	Reactive groups: 0

Topological Properties
Globularity: 0.134538	Sterimol/B1: 3.40684	Sterimol/B2: 3.74563	Sterimol/B3: 5.27561
Sterimol/B4: 9.81022	Sterimol/L: 15.7745

Surface and Volume Properties
Accessible surface: 667.619	Positive charged surface: 393.617	Negative charged surface: 274.002	Volume: 404.875
Hydrophobic surface: 573.98	Hydrophilic surface: 93.639

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.