MMsINC Database Search


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MMsINC code: MMs03051906

Type: Neutral
Formula: C₂₀H₂₅ClN₂O

SMILES:

Clc1ccc(cc1)C(N1CCCNCC1)c1ccc(OCC)cc1

InChI:

InChI=1/C20H25ClN2O/c1-2-24-19-10-6-17(7-11-19)20(16-4-8-18(21)9-5-16)23-14-3-12-22-13-15-23/h4-11,20,22H,2-3,12-15H2,1H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.7411 kcal/mol

Physical Properties
Molecular Weight: 344.886 g/mol	logS: -4.25366	SlogP: 4.2189	Reactive groups: 0

Topological Properties
Globularity: 0.160297	Sterimol/B1: 3.53532	Sterimol/B2: 5.03219	Sterimol/B3: 5.23031
Sterimol/B4: 7.79299	Sterimol/L: 14.7962

Surface and Volume Properties
Accessible surface: 600.303	Positive charged surface: 397.811	Negative charged surface: 202.492	Volume: 343.625
Hydrophobic surface: 547.667	Hydrophilic surface: 52.636

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs03051907
PUBCHEM-ZINC03706747