MMsINC Database Search


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MMsINC code: MMs02852698

Type: Neutral
Formula: C₂₂H₃₀N+

SMILES:

[N+](Cc1ccccc1)(C)(C)C1(CCCCC1)Cc1ccccc1

InChI:

InChI=1/C22H30N/c1-23(2,19-21-14-8-4-9-15-21)22(16-10-5-11-17-22)18-20-12-6-3-7-13-20/h3-4,6-9,12-15H,5,10-11,16-19H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=214.572 kcal/mol

Physical Properties
Molecular Weight: 308.489 g/mol	logS: -4.42646	SlogP: 5.47497	Reactive groups: 0

Topological Properties
Globularity: 0.250084	Sterimol/B1: 2.01788	Sterimol/B2: 3.37885	Sterimol/B3: 5.70412
Sterimol/B4: 7.47717	Sterimol/L: 14.0601

Surface and Volume Properties
Accessible surface: 522.551	Positive charged surface: 356.171	Negative charged surface: 166.38	Volume: 334
Hydrophobic surface: 495.439	Hydrophilic surface: 27.112

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.