MMsINC Database Search


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MMsINC code: MMs03212625

Type: Ionized
Formula: C₁₉H₂₂N₃+

SMILES:

[NH2+](CCCN1c2cc(ccc2CCc2c1cccc2)C#N)C

InChI:

InChI=1/C19H21N3/c1-21-11-4-12-22-18-6-3-2-5-16(18)9-10-17-8-7-15(14-20)13-19(17)22/h2-3,5-8,13,21H,4,9-12H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.0067 kcal/mol

Physical Properties
Molecular Weight: 292.406 g/mol	logS: -3.6503	SlogP: 2.37822	Reactive groups: 0

Topological Properties
Globularity: 0.209443	Sterimol/B1: 3.34249	Sterimol/B2: 5.21754	Sterimol/B3: 5.37984
Sterimol/B4: 8.1646	Sterimol/L: 14.1713

Surface and Volume Properties
Accessible surface: 570.021	Positive charged surface: 397.339	Negative charged surface: 172.682	Volume: 314.75
Hydrophobic surface: 424.509	Hydrophilic surface: 145.512

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Parent related molecule:

MMs03212624
PUBCHEM-ZINC05140933