MMsINC Database Search


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MMsINC code: MMs03040902

Type: Ionized
Formula: C₁₉H₂₄ClN₂O₂+

SMILES:

Clc1cc(ccc1OCc1ccccc1)C(O)CN1CC[NH2+]CC1

InChI:

InChI=1/C19H23ClN2O2/c20-17-12-16(18(23)13-22-10-8-21-9-11-22)6-7-19(17)24-14-15-4-2-1-3-5-15/h1-7,12,18,21,23H,8-11,13-14H2/p+1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.849 kcal/mol

Physical Properties
Molecular Weight: 347.866 g/mol	logS: -3.49775	SlogP: 2.1933	Reactive groups: 0

Topological Properties
Globularity: 0.0408102	Sterimol/B1: 3.17221	Sterimol/B2: 3.25993	Sterimol/B3: 4.18916
Sterimol/B4: 4.76786	Sterimol/L: 20.2571

Surface and Volume Properties
Accessible surface: 636.659	Positive charged surface: 425.476	Negative charged surface: 211.182	Volume: 342.875
Hydrophobic surface: 543.443	Hydrophilic surface: 93.216

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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

search links for this molecule:

Parent related molecule:

MMs03040901
PUBCHEM-ZINC03680270