MMsINC Database Search


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MMsINC code: MMs03285508

Type: Neutral
Formula: C₂₁H₁₉ClN₄O₃

SMILES:

Clc1cc2c(N(C)C(O)=C(C2=O)c2[nH]c3cc(N4CCOCC4)ccc3n2)cc1

InChI:

InChI=1/C21H19ClN4O3/c1-25-17-5-2-12(22)10-14(17)19(27)18(21(25)28)20-23-15-4-3-13(11-16(15)24-20)26-6-8-29-9-7-26/h2-5,10-11,28H,6-9H2,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.908 kcal/mol

Physical Properties
Molecular Weight: 410.861 g/mol	logS: -4.98409	SlogP: 3.6122	Reactive groups: 1

Topological Properties
Globularity: 0.0099634	Sterimol/B1: 2.25609	Sterimol/B2: 2.98438	Sterimol/B3: 3.05934
Sterimol/B4: 8.50932	Sterimol/L: 19.3088

Surface and Volume Properties
Accessible surface: 634.469	Positive charged surface: 417.225	Negative charged surface: 217.245	Volume: 358.75
Hydrophobic surface: 529.496	Hydrophilic surface: 104.973

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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.