MMsINC Database Search


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MMsINC code: MMs00906696

Type: Neutral
Formula: C₂₁H₂₇ClN₂O₂

SMILES:

Clc1ccc(cc1)C1N(C2CCCCC2)C(=O)CN(C1=O)C1CCCC1

InChI:

InChI=1/C21H27ClN2O2/c22-16-12-10-15(11-13-16)20-21(26)23(17-6-4-5-7-17)14-19(25)24(20)18-8-2-1-3-9-18/h10-13,17-18,20H,1-9,14H2/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.903 kcal/mol

Physical Properties
Molecular Weight: 374.912 g/mol	logS: -4.80179	SlogP: 4.4227	Reactive groups: 0

Topological Properties
Globularity: 0.156334	Sterimol/B1: 2.64864	Sterimol/B2: 4.98715	Sterimol/B3: 5.27958
Sterimol/B4: 8.17425	Sterimol/L: 14.4303

Surface and Volume Properties
Accessible surface: 604.106	Positive charged surface: 379.295	Negative charged surface: 224.811	Volume: 361.25
Hydrophobic surface: 555.02	Hydrophilic surface: 49.086

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.