MMsINC Database Search


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MMsINC code: MMs00968603

Type: Neutral
Formula: C₂₁H₂₁ClN₂O

SMILES:

Clc1cc2nc3c(CCCC3)c(Nc3ccccc3OCC)c2cc1

InChI:

InChI=1/C21H21ClN2O/c1-2-25-20-10-6-5-9-18(20)24-21-15-7-3-4-8-17(15)23-19-13-14(22)11-12-16(19)21/h5-6,9-13H,2-4,7-8H2,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.8762 kcal/mol

Physical Properties
Molecular Weight: 352.865 g/mol	logS: -5.79443	SlogP: 5.90924	Reactive groups: 0

Topological Properties
Globularity: 0.213147	Sterimol/B1: 2.09164	Sterimol/B2: 5.45184	Sterimol/B3: 7.60896
Sterimol/B4: 8.0212	Sterimol/L: 14.1514

Surface and Volume Properties
Accessible surface: 617.93	Positive charged surface: 378.57	Negative charged surface: 236.296	Volume: 341.5
Hydrophobic surface: 566.009	Hydrophilic surface: 51.921

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.