MMsINC Database Search


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MMsINC code: MMs01971432

Type: Neutral
Formula: C₁₈H₂₃N₆+

SMILES:

[NH+]1(CCN(CC1)c1ncnc2n(ncc12)Cc1ccccc1)CC

InChI:

InChI=1/C18H22N6/c1-2-22-8-10-23(11-9-22)17-16-12-21-24(18(16)20-14-19-17)13-15-6-4-3-5-7-15/h3-7,12,14H,2,8-11,13H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.3615 kcal/mol

Physical Properties
Molecular Weight: 323.424 g/mol	logS: -3.58509	SlogP: 0.8658	Reactive groups: 0

Topological Properties
Globularity: 0.11625	Sterimol/B1: 3.34185	Sterimol/B2: 4.09818	Sterimol/B3: 4.16611
Sterimol/B4: 6.96068	Sterimol/L: 15.9915

Surface and Volume Properties
Accessible surface: 589.893	Positive charged surface: 454.661	Negative charged surface: 130.26	Volume: 330.875
Hydrophobic surface: 460.204	Hydrophilic surface: 129.689

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01971433
IBS-ZINC06760791