MMsINC Database Search


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MMsINC code: MMs02020907

Type: Neutral
Formula: C₂₁H₂₁ClN₂O

SMILES:

Clc1ccc(cc1)CC(=O)NCc1cc2c3CCCCc3[nH]c2cc1

InChI:

InChI=1/C21H21ClN2O/c22-16-8-5-14(6-9-16)12-21(25)23-13-15-7-10-20-18(11-15)17-3-1-2-4-19(17)24-20/h5-11,24H,1-4,12-13H2,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.4206 kcal/mol

Physical Properties
Molecular Weight: 352.865 g/mol	logS: -5.47338	SlogP: 4.82531	Reactive groups: 0

Topological Properties
Globularity: 0.0274569	Sterimol/B1: 2.67035	Sterimol/B2: 3.9346	Sterimol/B3: 4.6564
Sterimol/B4: 5.42131	Sterimol/L: 20.4992

Surface and Volume Properties
Accessible surface: 638.182	Positive charged surface: 398.709	Negative charged surface: 233.386	Volume: 343.25
Hydrophobic surface: 561.952	Hydrophilic surface: 76.23

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.