MMsINC Database Search


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MMsINC code: MMs01205790

Type: Neutral
Formula: C₂₃H₂₀ClN₃

SMILES:

Clc1cc2nc(nc(NCCc3ccccc3)c2cc1)-c1ccc(cc1)C

InChI:

InChI=1/C23H20ClN3/c1-16-7-9-18(10-8-16)22-26-21-15-19(24)11-12-20(21)23(27-22)25-14-13-17-5-3-2-4-6-17/h2-12,15H,13-14H2,1H3,(H,25,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4692 kcal/mol

Physical Properties
Molecular Weight: 373.887 g/mol	logS: -7.96538	SlogP: 5.91319	Reactive groups: 0

Topological Properties
Globularity: 0.0442139	Sterimol/B1: 2.14704	Sterimol/B2: 3.61689	Sterimol/B3: 3.6188
Sterimol/B4: 13.4005	Sterimol/L: 15.2194

Surface and Volume Properties
Accessible surface: 668.701	Positive charged surface: 346.113	Negative charged surface: 311.966	Volume: 370.375
Hydrophobic surface: 626.222	Hydrophilic surface: 42.479

Pharmacophoric Properties
Hydrogen bond donors: 1	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.