MMsINC Database Search


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MMsINC code: MMs03211502

Type: Neutral
Formula: C₂₁H₂₇ClN₅+

SMILES:

Clc1ccc([N+](C)(C)C)cc1N=Nc1ccc(N(CCC#N)CC)cc1C

InChI:

InChI=1/C21H27ClN5/c1-6-26(13-7-12-23)17-8-11-20(16(2)14-17)24-25-21-15-18(27(3,4)5)9-10-19(21)22/h8-11,14-15H,6-7,13H2,1-5H3/q+1/b25-24+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.554 kcal/mol

Physical Properties
Molecular Weight: 384.935 g/mol	logS: -4.48338	SlogP: 6.0005	Reactive groups: 0

Topological Properties
Globularity: 0.0339533	Sterimol/B1: 2.20529	Sterimol/B2: 2.46584	Sterimol/B3: 4.88096
Sterimol/B4: 8.44991	Sterimol/L: 18.5068

Surface and Volume Properties
Accessible surface: 688.934	Positive charged surface: 451.933	Negative charged surface: 237.001	Volume: 390.25
Hydrophobic surface: 523.128	Hydrophilic surface: 165.806

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.