MMsINC Database Search


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MMsINC code: MMs01121772

Type: Neutral
Formula: C₁₇H₁₉ClN₃+

SMILES:

Clc1ccccc1-c1[nH+]c2n(C=CC=C2)c1NC(C)(C)C

InChI:

InChI=1/C17H18ClN3/c1-17(2,3)20-16-15(12-8-4-5-9-13(12)18)19-14-10-6-7-11-21(14)16/h4-11,20H,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.2509 kcal/mol

Physical Properties
Molecular Weight: 300.813 g/mol	logS: -4.81015	SlogP: 4.3305	Reactive groups: 0

Topological Properties
Globularity: 0.168905	Sterimol/B1: 2.03863	Sterimol/B2: 3.92974	Sterimol/B3: 6.43369
Sterimol/B4: 6.76895	Sterimol/L: 13.6698

Surface and Volume Properties
Accessible surface: 516.084	Positive charged surface: 313.616	Negative charged surface: 202.468	Volume: 299.25
Hydrophobic surface: 419.96	Hydrophilic surface: 96.124

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

MMs01121773
COMGENEX-ZINC00320110