MMsINC Database Search


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MMsINC code: MMs00235430

Type: Neutral
Formula: C₂₁H₂₃ClN₄O

SMILES:

Clc1cc2nc([nH]c2cc1)C1CCN(CC1)C(=O)Nc1ccccc1CC

InChI:

InChI=1/C21H23ClN4O/c1-2-14-5-3-4-6-17(14)25-21(27)26-11-9-15(10-12-26)20-23-18-8-7-16(22)13-19(18)24-20/h3-8,13,15H,2,9-12H2,1H3,(H,23,24)(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.6704 kcal/mol

Physical Properties
Molecular Weight: 382.895 g/mol	logS: -5.24001	SlogP: 5.19017	Reactive groups: 0

Topological Properties
Globularity: 0.0681369	Sterimol/B1: 2.39136	Sterimol/B2: 2.45824	Sterimol/B3: 5.25468
Sterimol/B4: 6.99234	Sterimol/L: 20.3732

Surface and Volume Properties
Accessible surface: 653.633	Positive charged surface: 388.524	Negative charged surface: 265.109	Volume: 364.75
Hydrophobic surface: 567.717	Hydrophilic surface: 85.916

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.