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MMsINC code: MMs03539023

Type: Neutral
Formula: C₂₂H₂₅ClN₂O₂

SMILES:

Clc1ccc(cc1)\C=C\CN1CCN(CC1)CCc1ccc(cc1)C(O)=O

InChI:

InChI=1/C22H25ClN2O2/c23-21-9-5-18(6-10-21)2-1-12-24-14-16-25(17-15-24)13-11-19-3-7-20(8-4-19)22(26)27/h1-10H,11-17H2,(H,26,27)/b2-1+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.2179 kcal/mol

Physical Properties
Molecular Weight: 384.907 g/mol	logS: -4.34194	SlogP: 3.91167	Reactive groups: 0

Topological Properties
Globularity: 0.040429	Sterimol/B1: 2.71133	Sterimol/B2: 4.55672	Sterimol/B3: 4.571
Sterimol/B4: 6.5214	Sterimol/L: 21.6525

Surface and Volume Properties
Accessible surface: 689.757	Positive charged surface: 421.827	Negative charged surface: 267.93	Volume: 378.125
Hydrophobic surface: 578.935	Hydrophilic surface: 110.822

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs03539024
PUBCHEM-ZINC06092853