MMsINC Database Search


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MMsINC code: MMs03211563

Type: Neutral
Formula: C₂₁H₂₇ClN₅+

SMILES:

Clc1cc(N=Nc2ccc(N(CC[N+](C)(C)C)CC)cc2C)c(cc1)C#N

InChI:

InChI=1/C21H27ClN5/c1-6-26(11-12-27(3,4)5)19-9-10-20(16(2)13-19)24-25-21-14-18(22)8-7-17(21)15-23/h7-10,13-14H,6,11-12H2,1-5H3/q+1/b25-24+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.862 kcal/mol

Physical Properties
Molecular Weight: 384.935 g/mol	logS: -4.5455	SlogP: 5.468	Reactive groups: 0

Topological Properties
Globularity: 0.041896	Sterimol/B1: 2.20879	Sterimol/B2: 2.46411	Sterimol/B3: 4.87676
Sterimol/B4: 9.40924	Sterimol/L: 18.1352

Surface and Volume Properties
Accessible surface: 697.283	Positive charged surface: 438.068	Negative charged surface: 259.215	Volume: 390.25
Hydrophobic surface: 540.661	Hydrophilic surface: 156.622

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.