MMsINC Database Search


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MMsINC code: MMs00009459

Type: Neutral
Formula: C₂₁H₂₂N+

SMILES:

[NH+](Cc1ccccc1)(Cc1ccccc1)Cc1ccccc1

InChI:

InChI=1/C21H21N/c1-4-10-19(11-5-1)16-22(17-20-12-6-2-7-13-20)18-21-14-8-3-9-15-21/h1-15H,16-18H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.7272 kcal/mol

Physical Properties
Molecular Weight: 288.414 g/mol	logS: -4.76774	SlogP: 4.2711	Reactive groups: 0

Topological Properties
Globularity: 0.365209	Sterimol/B1: 2.1927	Sterimol/B2: 2.86682	Sterimol/B3: 5.24301
Sterimol/B4: 10.5632	Sterimol/L: 12.0222

Surface and Volume Properties
Accessible surface: 556.402	Positive charged surface: 336.026	Negative charged surface: 220.376	Volume: 324.375
Hydrophobic surface: 540.569	Hydrophilic surface: 15.833

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

MMs00009460
ACROSORGANICS-ZINC01577549