MMsINC Database Search


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MMsINC code: MMs02012396

Type: Neutral
Formula: C₁₉H₂₁N₄+

SMILES:

[NH+]1(CCN(CC1)c1nc(c2c(n1)cccc2)-c1ccccc1)C

InChI:

InChI=1/C19H20N4/c1-22-11-13-23(14-12-22)19-20-17-10-6-5-9-16(17)18(21-19)15-7-3-2-4-8-15/h2-10H,11-14H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.2197 kcal/mol

Physical Properties
Molecular Weight: 305.405 g/mol	logS: -5.08109	SlogP: 1.6315	Reactive groups: 0

Topological Properties
Globularity: 0.060988	Sterimol/B1: 2.95536	Sterimol/B2: 4.08324	Sterimol/B3: 4.76493
Sterimol/B4: 7.51359	Sterimol/L: 14.7109

Surface and Volume Properties
Accessible surface: 576.914	Positive charged surface: 421.336	Negative charged surface: 150.551	Volume: 316.375
Hydrophobic surface: 494.571	Hydrophilic surface: 82.343

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

MMs02012397
IFLAB-ZINC04071045