MMsINC Database Search


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MMsINC code: MMs00714599

Type: Neutral
Formula: C₂₁H₂₁ClN₂O₂

SMILES:

Clc1ccccc1-c1noc(C)c1C(=O)NCCCCc1ccccc1

InChI:

InChI=1/C21H21ClN2O2/c1-15-19(20(24-26-15)17-12-5-6-13-18(17)22)21(25)23-14-8-7-11-16-9-3-2-4-10-16/h2-6,9-10,12-13H,7-8,11,14H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.7143 kcal/mol

Physical Properties
Molecular Weight: 368.864 g/mol	logS: -6.16658	SlogP: 5.05609	Reactive groups: 0

Topological Properties
Globularity: 0.0533874	Sterimol/B1: 2.18383	Sterimol/B2: 3.63051	Sterimol/B3: 4.7376
Sterimol/B4: 10.369	Sterimol/L: 17.4561

Surface and Volume Properties
Accessible surface: 666.678	Positive charged surface: 359.199	Negative charged surface: 307.479	Volume: 356.625
Hydrophobic surface: 614.574	Hydrophilic surface: 52.104

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.