MMsINC Database Search


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MMsINC code: MMs03243766

Type: Neutral
Formula: C₂₁H₂₂N+

SMILES:

[n+]1(ccc(cc1-c1ccccc1)-c1ccccc1)C(CC)C

InChI:

InChI=1/C21H22N/c1-3-17(2)22-15-14-20(18-10-6-4-7-11-18)16-21(22)19-12-8-5-9-13-19/h4-17H,3H2,1-2H3/q+1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.964 kcal/mol

Physical Properties
Molecular Weight: 288.414 g/mol	logS: -5.67411	SlogP: 5.3746	Reactive groups: 0

Topological Properties
Globularity: 0.0630147	Sterimol/B1: 2.40499	Sterimol/B2: 2.43857	Sterimol/B3: 4.79776
Sterimol/B4: 8.10222	Sterimol/L: 14.8715

Surface and Volume Properties
Accessible surface: 551.55	Positive charged surface: 305.441	Negative charged surface: 233.578	Volume: 312.625
Hydrophobic surface: 498.356	Hydrophilic surface: 53.194

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.