MMsINC Database Search


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MMsINC code: MMs01361123

Type: Neutral
Formula: C₂₁H₁₉ClN₄O

SMILES:

Clc1cc2nccc(-n3nc(cc3Nc3ccc(OCC)cc3)C)c2cc1

InChI:

InChI=1/C21H19ClN4O/c1-3-27-17-7-5-16(6-8-17)24-21-12-14(2)25-26(21)20-10-11-23-19-13-15(22)4-9-18(19)20/h4-13,24H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.792 kcal/mol

Physical Properties
Molecular Weight: 378.863 g/mol	logS: -5.48418	SlogP: 5.52462	Reactive groups: 0

Topological Properties
Globularity: 0.0511519	Sterimol/B1: 3.68277	Sterimol/B2: 4.10192	Sterimol/B3: 4.59079
Sterimol/B4: 6.29729	Sterimol/L: 20.0522

Surface and Volume Properties
Accessible surface: 653.757	Positive charged surface: 369.82	Negative charged surface: 278.817	Volume: 354.625
Hydrophobic surface: 584.804	Hydrophilic surface: 68.953

Pharmacophoric Properties
Hydrogen bond donors: 1	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.