MMsINC Database Search


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MMsINC code: MMs00378243

Type: Neutral
Formula: C₁₇H₂₇ClN₆+2

SMILES:

Clc1ccc(cc1)C([NH+]1CC[NH+](CC1)C)c1nnnn1C(C)(C)C

InChI:

InChI=1/C17H25ClN6/c1-17(2,3)24-16(19-20-21-24)15(13-5-7-14(18)8-6-13)23-11-9-22(4)10-12-23/h5-8,15H,9-12H2,1-4H3/p+2/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.474 kcal/mol

Physical Properties
Molecular Weight: 350.898 g/mol	logS: -2.41451	SlogP: -0.0089	Reactive groups: 0

Topological Properties
Globularity: 0.161038	Sterimol/B1: 2.39661	Sterimol/B2: 2.44143	Sterimol/B3: 5.93644
Sterimol/B4: 10.6003	Sterimol/L: 14.2057

Surface and Volume Properties
Accessible surface: 587.413	Positive charged surface: 382.744	Negative charged surface: 172.09	Volume: 348.75
Hydrophobic surface: 468.871	Hydrophilic surface: 118.542

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
Chiral centers: 1

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

MMs00378245
ASINEX-ZINC04847918