MMsINC Database Search


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MMsINC code: MMs03470128

Type: Ionized
Formula: C₂₀H₂₂N₃+

SMILES:

[NH2+](C(Cn1ccnc1)c1ccccc1)C\C=C\c1ccccc1

InChI:

InChI=1/C20H21N3/c1-3-8-18(9-4-1)10-7-13-22-20(16-23-15-14-21-17-23)19-11-5-2-6-12-19/h1-12,14-15,17,20,22H,13,16H2/p+1/b10-7+/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.8171 kcal/mol

Physical Properties
Molecular Weight: 304.417 g/mol	logS: -3.66728	SlogP: 3.2631	Reactive groups: 0

Topological Properties
Globularity: 0.0558726	Sterimol/B1: 3.11934	Sterimol/B2: 3.7944	Sterimol/B3: 5.11822
Sterimol/B4: 6.07143	Sterimol/L: 16.8222

Surface and Volume Properties
Accessible surface: 612.628	Positive charged surface: 399.053	Negative charged surface: 213.575	Volume: 331.375
Hydrophobic surface: 543.082	Hydrophilic surface: 69.546

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs03470127
PUBCHEM-ZINC05974436