MMsINC Database Search


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MMsINC code: MMs02491366

Type: Neutral
Formula: C₁₆H₂₀N₃+

SMILES:

[NH+]=1C2C(NC=1C1=Nc3c(CC1)cccc3)CCCC2

InChI:

InChI=1/C16H19N3/c1-2-6-12-11(5-1)9-10-15(17-12)16-18-13-7-3-4-8-14(13)19-16/h1-2,5-6,13-14H,3-4,7-10H2,(H,18,19)/p+1/t13-,14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.7591 kcal/mol

Physical Properties
Molecular Weight: 254.357 g/mol	logS: -3.25402	SlogP: 1.09877	Reactive groups: 0

Topological Properties
Globularity: 0.0692465	Sterimol/B1: 3.30054	Sterimol/B2: 3.80615	Sterimol/B3: 4.07098
Sterimol/B4: 4.54097	Sterimol/L: 14.9181

Surface and Volume Properties
Accessible surface: 494.575	Positive charged surface: 374.23	Negative charged surface: 120.345	Volume: 262
Hydrophobic surface: 445.453	Hydrophilic surface: 49.122

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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

MMs02491367
NCID-ZINC05732134