MMsINC Database Search


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MMsINC code: MMs01186671

Type: Neutral
Formula: C₁₉H₂₁ClN₂O₅

SMILES:

Clc1oc(cc1)C1=NOC(C1)CN(Cc1cc(OC)ccc1)C(=O)COC

InChI:

InChI=1/C19H21ClN2O5/c1-24-12-19(23)22(10-13-4-3-5-14(8-13)25-2)11-15-9-16(21-27-15)17-6-7-18(20)26-17/h3-8,15H,9-12H2,1-2H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.9765 kcal/mol

Physical Properties
Molecular Weight: 392.839 g/mol	logS: -4.77272	SlogP: 3.3762	Reactive groups: 0

Topological Properties
Globularity: 0.0900775	Sterimol/B1: 2.28821	Sterimol/B2: 3.79168	Sterimol/B3: 4.97311
Sterimol/B4: 10.7189	Sterimol/L: 18.3145

Surface and Volume Properties
Accessible surface: 671.144	Positive charged surface: 415.336	Negative charged surface: 255.808	Volume: 358.75
Hydrophobic surface: 562.302	Hydrophilic surface: 108.842

Pharmacophoric Properties
Hydrogen bond donors: 0	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.