MMsINC Database Search


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MMsINC code: MMs00246214

Type: Neutral
Formula: C₂₁H₂₀ClN₃O₃

SMILES:

Clc1cc2N=C(N(Cc3ccc(OC)cc3)C(=O)c2cc1NC(=O)C1CC1)C

InChI:

InChI=1/C21H20ClN3O3/c1-12-23-18-10-17(22)19(24-20(26)14-5-6-14)9-16(18)21(27)25(12)11-13-3-7-15(28-2)8-4-13/h3-4,7-10,14H,5-6,11H2,1-2H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.2264 kcal/mol

Physical Properties
Molecular Weight: 397.862 g/mol	logS: -5.15634	SlogP: 4.6694	Reactive groups: 0

Topological Properties
Globularity: 0.0767602	Sterimol/B1: 2.45271	Sterimol/B2: 3.62725	Sterimol/B3: 5.26806
Sterimol/B4: 8.11499	Sterimol/L: 18.6294

Surface and Volume Properties
Accessible surface: 651.233	Positive charged surface: 390.347	Negative charged surface: 260.886	Volume: 366.125
Hydrophobic surface: 516.426	Hydrophilic surface: 134.807

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.