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MMsINC code: MMs00754335

Type: Neutral
Formula: C₁₆H₂₃ClN₂O₂

SMILES:

Clc1ccc(cc1)CCNC1CCN(CC1)C(OCC)=O

InChI:

InChI=1/C16H23ClN2O2/c1-2-21-16(20)19-11-8-15(9-12-19)18-10-7-13-3-5-14(17)6-4-13/h3-6,15,18H,2,7-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.7767 kcal/mol

Physical Properties
Molecular Weight: 310.825 g/mol	logS: -2.94413	SlogP: 3.09297	Reactive groups: 0

Topological Properties
Globularity: 0.0412844	Sterimol/B1: 2.39912	Sterimol/B2: 3.53283	Sterimol/B3: 3.57707
Sterimol/B4: 6.77889	Sterimol/L: 19.3615

Surface and Volume Properties
Accessible surface: 595.414	Positive charged surface: 395.744	Negative charged surface: 199.67	Volume: 308.625
Hydrophobic surface: 523.657	Hydrophilic surface: 71.757

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00754336
CHEMBRIDGE-ZINC03683549