MMsINC Database Search


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MMsINC code: MMs00123772

Type: Neutral
Formula: C₁₈H₂₁N₅+2

SMILES:

[nH+]1c2n(c3c1cccc3)C(N1CC[NH+](CC1)C)=CC(C)=C2C#N

InChI:

InChI=1/C18H19N5/c1-13-11-17(22-9-7-21(2)8-10-22)23-16-6-4-3-5-15(16)20-18(23)14(13)12-19/h3-6,11H,7-10H2,1-2H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.1637 kcal/mol

Physical Properties
Molecular Weight: 307.401 g/mol	logS: -3.39916	SlogP: 0.394784	Reactive groups: 0

Topological Properties
Globularity: 0.0827236	Sterimol/B1: 2.11855	Sterimol/B2: 3.23933	Sterimol/B3: 3.73731
Sterimol/B4: 10.2957	Sterimol/L: 15.062

Surface and Volume Properties
Accessible surface: 543.768	Positive charged surface: 398.819	Negative charged surface: 144.949	Volume: 311.875
Hydrophobic surface: 381.522	Hydrophilic surface: 162.246

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

MMs00123774
ASINEX-ZINC00357689