MMsINC Database Search


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MMsINC code: MMs01068691

Type: Neutral
Formula: C₂₁H₁₉ClN₄O₂

SMILES:

Clc1cc(N(C(=O)CN2N=Cc3c([nH]c4c3cc(cc4)C)C2=O)C)c(cc1)C

InChI:

InChI=1/C21H19ClN4O2/c1-12-4-7-17-15(8-12)16-10-23-26(21(28)20(16)24-17)11-19(27)25(3)18-9-14(22)6-5-13(18)2/h4-10,24H,11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.613 kcal/mol

Physical Properties
Molecular Weight: 394.862 g/mol	logS: -5.4886	SlogP: 3.89084	Reactive groups: 0

Topological Properties
Globularity: 0.0928512	Sterimol/B1: 3.84831	Sterimol/B2: 4.3421	Sterimol/B3: 5.14034
Sterimol/B4: 5.59728	Sterimol/L: 17.8517

Surface and Volume Properties
Accessible surface: 653.388	Positive charged surface: 359.094	Negative charged surface: 288.665	Volume: 364
Hydrophobic surface: 529.538	Hydrophilic surface: 123.85

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.