MMsINC Database Search


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MMsINC code: MMs02287270

Type: Neutral
Formula: C₂₁H₂₆N+

SMILES:

[N+]1(CCCCC1C=C(c1ccccc1)c1ccccc1)(C)C

InChI:

InChI=1/C21H26N/c1-22(2)16-10-9-15-20(22)17-21(18-11-5-3-6-12-18)19-13-7-4-8-14-19/h3-8,11-14,17,20H,9-10,15-16H2,1-2H3/q+1/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.0722 kcal/mol

Physical Properties
Molecular Weight: 292.446 g/mol	logS: -4.16341	SlogP: 4.56449	Reactive groups: 0

Topological Properties
Globularity: 0.241846	Sterimol/B1: 2.22177	Sterimol/B2: 3.4938	Sterimol/B3: 6.06566
Sterimol/B4: 7.56064	Sterimol/L: 14.1458

Surface and Volume Properties
Accessible surface: 542.237	Positive charged surface: 381.594	Negative charged surface: 160.643	Volume: 324
Hydrophobic surface: 507.086	Hydrophilic surface: 35.151

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

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Ions/Tautomers related molecules: no related molecules available.