MMsINC Database Search


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MMsINC code: MMs00974210

Type: Neutral
Formula: C₂₁H₁₆ClN₃O₃

SMILES:

Clc1ccc(nc1)N1C(Nc2cc3OCCOc3cc2)c2c(cccc2)C1=O

InChI:

InChI=1/C21H16ClN3O3/c22-13-5-8-19(23-12-13)25-20(15-3-1-2-4-16(15)21(25)26)24-14-6-7-17-18(11-14)28-10-9-27-17/h1-8,11-12,20,24H,9-10H2/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.08 kcal/mol

Physical Properties
Molecular Weight: 393.83 g/mol	logS: -4.87982	SlogP: 4.3728	Reactive groups: 0

Topological Properties
Globularity: 0.0741659	Sterimol/B1: 2.54531	Sterimol/B2: 3.66171	Sterimol/B3: 4.0325
Sterimol/B4: 10.8556	Sterimol/L: 15.976

Surface and Volume Properties
Accessible surface: 611.399	Positive charged surface: 359.331	Negative charged surface: 252.068	Volume: 346.375
Hydrophobic surface: 524.985	Hydrophilic surface: 86.414

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