MMsINC Database Search


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MMsINC code: MMs01725794

Type: Neutral
Formula: C₂₂H₂₈N+

SMILES:

[N+]1(CCC(=C(c2ccccc2)c2ccccc2)C1C)(CC)CC

InChI:

InChI=1/C22H28N/c1-4-23(5-2)17-16-21(18(23)3)22(19-12-8-6-9-13-19)20-14-10-7-11-15-20/h6-15,18H,4-5,16-17H2,1-3H3/q+1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.905 kcal/mol

Physical Properties
Molecular Weight: 306.473 g/mol	logS: -4.43124	SlogP: 4.95459	Reactive groups: 0

Topological Properties
Globularity: 0.198805	Sterimol/B1: 2.89835	Sterimol/B2: 3.98449	Sterimol/B3: 5.15378
Sterimol/B4: 7.69733	Sterimol/L: 13.6961

Surface and Volume Properties
Accessible surface: 563.433	Positive charged surface: 368.845	Negative charged surface: 194.589	Volume: 339.25
Hydrophobic surface: 494.451	Hydrophilic surface: 68.982

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.