MMsINC Database Search


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MMsINC code: MMs03541163

Type: Neutral
Formula: C₂₁H₂₀N₃+

SMILES:

[n+]1(ccccc1)CCCNc1c2c(ncc1)cc1c(c2)cccc1

InChI:

InChI=1/C21H20N3/c1-4-12-24(13-5-1)14-6-10-22-20-9-11-23-21-16-18-8-3-2-7-17(18)15-19(20)21/h1-5,7-9,11-13,15-16H,6,10,14H2,(H,22,23)/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.9737 kcal/mol

Physical Properties
Molecular Weight: 314.412 g/mol	logS: -4.25535	SlogP: 4.4441	Reactive groups: 0

Topological Properties
Globularity: 0.031201	Sterimol/B1: 3.62248	Sterimol/B2: 3.623	Sterimol/B3: 3.7919
Sterimol/B4: 7.95293	Sterimol/L: 18.0222

Surface and Volume Properties
Accessible surface: 595.312	Positive charged surface: 390.638	Negative charged surface: 188.755	Volume: 326.5
Hydrophobic surface: 529.471	Hydrophilic surface: 65.841

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: no related molecules available.