MMsINC Database Search


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MMsINC code: MMs02240445

Type: Neutral
Formula: C₂₀H₂₂N₆+2

SMILES:

[NH+]=1CCNC=1c1ccc(cc1)-c1[nH]c2c(ccc(c2)C2=[NH+]CCN2)c1N

InChI:

InChI=1/C20H20N6/c21-17-15-6-5-14(20-24-9-10-25-20)11-16(15)26-18(17)12-1-3-13(4-2-12)19-22-7-8-23-19/h1-6,11,26H,7-10,21H2,(H,22,23)(H,24,25)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.3298 kcal/mol

Physical Properties
Molecular Weight: 346.438 g/mol	logS: -4.52154	SlogP: -1.7221	Reactive groups: 0

Topological Properties
Globularity: 0.0223052	Sterimol/B1: 2.26279	Sterimol/B2: 3.56157	Sterimol/B3: 4.19433
Sterimol/B4: 5.71073	Sterimol/L: 20.3591

Surface and Volume Properties
Accessible surface: 637.27	Positive charged surface: 497.078	Negative charged surface: 134.441	Volume: 343
Hydrophobic surface: 411.721	Hydrophilic surface: 225.549

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 4
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: 0

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Ions/Tautomers related molecules

MMs02240446
NCID-ZINC01583608