MMsINC Database Search


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MMsINC code: MMs00968504

Type: Neutral
Formula: C₂₁H₂₁ClN₂O

SMILES:

Clc1cc2c(nc3c(CCCC3)c2Nc2cc(ccc2OC)C)cc1

InChI:

InChI=1/C21H21ClN2O/c1-13-7-10-20(25-2)19(11-13)24-21-15-5-3-4-6-17(15)23-18-9-8-14(22)12-16(18)21/h7-12H,3-6H2,1-2H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.6462 kcal/mol

Physical Properties
Molecular Weight: 352.865 g/mol	logS: -5.94114	SlogP: 5.82756	Reactive groups: 0

Topological Properties
Globularity: 0.311018	Sterimol/B1: 2.13804	Sterimol/B2: 6.37174	Sterimol/B3: 6.64984
Sterimol/B4: 8.25206	Sterimol/L: 12.921

Surface and Volume Properties
Accessible surface: 607.896	Positive charged surface: 386.712	Negative charged surface: 218.301	Volume: 341
Hydrophobic surface: 573.82	Hydrophilic surface: 34.076

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.