MMsINC Database Search


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MMsINC code: MMs02242097

Type: Neutral
Formula: C₂₁H₂₈N₃+

SMILES:

[N+]1(CCN(CC1)Cc1cc2CCc3c(Nc2cc1)cccc3)(C)C

InChI:

InChI=1/C21H28N3/c1-24(2)13-11-23(12-14-24)16-17-7-10-21-19(15-17)9-8-18-5-3-4-6-20(18)22-21/h3-7,10,15,22H,8-9,11-14,16H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.215 kcal/mol

Physical Properties
Molecular Weight: 322.476 g/mol	logS: -3.0119	SlogP: 3.68714	Reactive groups: 0

Topological Properties
Globularity: 0.0566724	Sterimol/B1: 2.42738	Sterimol/B2: 3.87935	Sterimol/B3: 4.40696
Sterimol/B4: 5.24749	Sterimol/L: 18.1927

Surface and Volume Properties
Accessible surface: 592.832	Positive charged surface: 466.965	Negative charged surface: 125.866	Volume: 341
Hydrophobic surface: 524.285	Hydrophilic surface: 68.547

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

MMs02242098
NCID-ZINC01585824