MMsINC Database Search


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MMsINC code: MMs01136682

Type: Neutral
Formula: C₂₁H₂₁ClN₄O₃

SMILES:

Clc1cc(ccc1)-c1nc(on1)C1CCN(CC1)C(=O)Nc1ccccc1OC

InChI:

InChI=1/C21H21ClN4O3/c1-28-18-8-3-2-7-17(18)23-21(27)26-11-9-14(10-12-26)20-24-19(25-29-20)15-5-4-6-16(22)13-15/h2-8,13-14H,9-12H2,1H3,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.3106 kcal/mol

Physical Properties
Molecular Weight: 412.877 g/mol	logS: -6.16203	SlogP: 4.8101	Reactive groups: 0

Topological Properties
Globularity: 0.0395848	Sterimol/B1: 2.29006	Sterimol/B2: 3.74582	Sterimol/B3: 4.16229
Sterimol/B4: 7.82736	Sterimol/L: 21.3092

Surface and Volume Properties
Accessible surface: 699.026	Positive charged surface: 422.98	Negative charged surface: 276.047	Volume: 374.875
Hydrophobic surface: 616.089	Hydrophilic surface: 82.937

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.