MMsINC Database Search


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MMsINC code: MMs01364324

Type: Neutral
Formula: C₁₄H₁₉ClN₃+

SMILES:

Clc1cc(N2CC[NH+](CC2)CCC#N)c(cc1)C

InChI:

InChI=1/C14H18ClN3/c1-12-3-4-13(15)11-14(12)18-9-7-17(8-10-18)6-2-5-16/h3-4,11H,2,6-10H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.3876 kcal/mol

Physical Properties
Molecular Weight: 264.78 g/mol	logS: -2.48868	SlogP: 1.267	Reactive groups: 0

Topological Properties
Globularity: 0.0864879	Sterimol/B1: 2.25526	Sterimol/B2: 2.86187	Sterimol/B3: 4.03112
Sterimol/B4: 6.68948	Sterimol/L: 16.2665

Surface and Volume Properties
Accessible surface: 501.026	Positive charged surface: 318.105	Negative charged surface: 182.921	Volume: 268.75
Hydrophobic surface: 387.334	Hydrophilic surface: 113.692

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

MMs01364325
ENAMINE-ZINC03311697