MMsINC Database Search


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MMsINC code: MMs02318516

Type: Neutral
Formula: C₂₂H₂₇N₂+

SMILES:

[NH+](Cc1cc2c3CCCCc3n(c2cc1)Cc1ccccc1)(C)C

InChI:

InChI=1/C22H26N2/c1-23(2)15-18-12-13-22-20(14-18)19-10-6-7-11-21(19)24(22)16-17-8-4-3-5-9-17/h3-5,8-9,12-14H,6-7,10-11,15-16H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.9021 kcal/mol

Physical Properties
Molecular Weight: 319.472 g/mol	logS: -4.27256	SlogP: 3.74564	Reactive groups: 0

Topological Properties
Globularity: 0.0862251	Sterimol/B1: 3.12774	Sterimol/B2: 4.385	Sterimol/B3: 4.7892
Sterimol/B4: 6.51593	Sterimol/L: 16.7282

Surface and Volume Properties
Accessible surface: 604.924	Positive charged surface: 466.476	Negative charged surface: 133.274	Volume: 352.375
Hydrophobic surface: 538.362	Hydrophilic surface: 66.562

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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

MMs02318517
NCID-ZINC01685328