MMsINC Database Search


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MMsINC code: MMs03005347

Type: Neutral
Formula: C₁₈H₂₃ClNO+

SMILES:

Clc1ccc(cc1)C(OCC[N+](C)(C)C)c1ccccc1

InChI:

InChI=1/C18H23ClNO/c1-20(2,3)13-14-21-18(15-7-5-4-6-8-15)16-9-11-17(19)12-10-16/h4-12,18H,13-14H2,1-3H3/q+1/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.8739 kcal/mol

Physical Properties
Molecular Weight: 304.841 g/mol	logS: -3.77078	SlogP: 4.2477	Reactive groups: 0

Topological Properties
Globularity: 0.201736	Sterimol/B1: 2.37157	Sterimol/B2: 5.31371	Sterimol/B3: 5.41367
Sterimol/B4: 7.22076	Sterimol/L: 12.7062

Surface and Volume Properties
Accessible surface: 560.778	Positive charged surface: 363.992	Negative charged surface: 196.785	Volume: 314.25
Hydrophobic surface: 509.74	Hydrophilic surface: 51.038

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

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Ions/Tautomers related molecules: no related molecules available.