MMsINC Database Search


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MMsINC code: MMs02517370

Type: Ionized
Formula: C₁₉H₂₈ClN₂O+

SMILES:

Clc1ccccc1CC(=O)N(C)C1CCCCC1[NH+]1CCCC1

InChI:

InChI=1/C19H27ClN2O/c1-21(19(23)14-15-8-2-3-9-16(15)20)17-10-4-5-11-18(17)22-12-6-7-13-22/h2-3,8-9,17-18H,4-7,10-14H2,1H3/p+1/t17-,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.408 kcal/mol

Physical Properties
Molecular Weight: 335.899 g/mol	logS: -3.60258	SlogP: 2.33077	Reactive groups: 0

Topological Properties
Globularity: 0.129986	Sterimol/B1: 2.49506	Sterimol/B2: 2.50072	Sterimol/B3: 4.99315
Sterimol/B4: 8.27398	Sterimol/L: 14.9771

Surface and Volume Properties
Accessible surface: 560.172	Positive charged surface: 404.369	Negative charged surface: 155.803	Volume: 342
Hydrophobic surface: 536.238	Hydrophilic surface: 23.934

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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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Parent related molecule:

MMs02517369
NCID-ZINC06018049