MMsINC Database Search


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MMsINC code: MMs02734058

Type: Neutral
Formula: C₂₁H₂₃ClN₄O

SMILES:

Clc1ccccc1-n1nc(cc1NC(=O)Nc1cc(ccc1)C)C(C)(C)C

InChI:

InChI=1/C21H23ClN4O/c1-14-8-7-9-15(12-14)23-20(27)24-19-13-18(21(2,3)4)25-26(19)17-11-6-5-10-16(17)22/h5-13H,1-4H3,(H2,23,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.37 kcal/mol

Physical Properties
Molecular Weight: 382.895 g/mol	logS: -5.84413	SlogP: 5.77562	Reactive groups: 0

Topological Properties
Globularity: 0.0816059	Sterimol/B1: 2.92541	Sterimol/B2: 4.5611	Sterimol/B3: 5.21391
Sterimol/B4: 8.79961	Sterimol/L: 15.174

Surface and Volume Properties
Accessible surface: 664.211	Positive charged surface: 378.365	Negative charged surface: 285.846	Volume: 371
Hydrophobic surface: 562.326	Hydrophilic surface: 101.885

Pharmacophoric Properties
Hydrogen bond donors: 2	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.