MMsINC Database Search


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MMsINC code: MMs00988890

Type: Neutral
Formula: C₂₁H₁₇ClN₂O₃

SMILES:

Clc1ccc(N2C(Nc3c(cccc3)C2=O)c2cc(OC)c(O)cc2)cc1

InChI:

InChI=1/C21H17ClN2O3/c1-27-19-12-13(6-11-18(19)25)20-23-17-5-3-2-4-16(17)21(26)24(20)15-9-7-14(22)8-10-15/h2-12,20,23,25H,1H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.556 kcal/mol

Physical Properties
Molecular Weight: 380.831 g/mol	logS: -5.26553	SlogP: 4.9208	Reactive groups: 0

Topological Properties
Globularity: 0.207662	Sterimol/B1: 2.91983	Sterimol/B2: 4.15801	Sterimol/B3: 4.79545
Sterimol/B4: 8.04524	Sterimol/L: 15.6702

Surface and Volume Properties
Accessible surface: 595.77	Positive charged surface: 332.854	Negative charged surface: 262.916	Volume: 344.75
Hydrophobic surface: 492.255	Hydrophilic surface: 103.515

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.