MMsINC Database Search


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MMsINC code: MMs02355731

Type: Neutral
Formula: C₂₁H₃₄N₅+3

SMILES:

[nH+]1ccccc1NC1[NH+](C(C)C)C(Nc2[nH+]cccc2)C(C)(C)C1(C)C

InChI:

InChI=1/C21H31N5/c1-15(2)26-18(24-16-11-7-9-13-22-16)20(3,4)21(5,6)19(26)25-17-12-8-10-14-23-17/h7-15,18-19H,1-6H3,(H,22,24)(H,23,25)/p+3/t18-,19+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.4258 kcal/mol

Physical Properties
Molecular Weight: 356.538 g/mol	logS: -2.47844	SlogP: 1.8503	Reactive groups: 0

Topological Properties
Globularity: 0.194908	Sterimol/B1: 2.48856	Sterimol/B2: 3.8902	Sterimol/B3: 4.34132
Sterimol/B4: 8.39075	Sterimol/L: 17.3034

Surface and Volume Properties
Accessible surface: 619.611	Positive charged surface: 445.705	Negative charged surface: 173.905	Volume: 389.25
Hydrophobic surface: 443.206	Hydrophilic surface: 176.405

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 5
Chiral centers: 2

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

MMs02355732
NCID-ZINC01733224