MMsINC Database Search


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MMsINC code: MMs03521045

Type: Neutral
Formula: C₂₀H₂₃ClN₃O+

SMILES:

Clc1cc2c(N(CC[N+](C)(C)C)C(=O)CN=C2c2ccccc2)cc1

InChI:

InChI=1/C20H23ClN3O/c1-24(2,3)12-11-23-18-10-9-16(21)13-17(18)20(22-14-19(23)25)15-7-5-4-6-8-15/h4-10,13H,11-12,14H2,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=150.448 kcal/mol

Physical Properties
Molecular Weight: 356.877 g/mol	logS: -4.2992	SlogP: 3.2302	Reactive groups: 0

Topological Properties
Globularity: 0.258355	Sterimol/B1: 3.45239	Sterimol/B2: 4.86138	Sterimol/B3: 5.21848
Sterimol/B4: 7.13252	Sterimol/L: 14.1118

Surface and Volume Properties
Accessible surface: 594.123	Positive charged surface: 382.551	Negative charged surface: 211.572	Volume: 347.25
Hydrophobic surface: 504.196	Hydrophilic surface: 89.927

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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: no related molecules available.