MMsINC Database Search


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MMsINC code: MMs02621328

Type: Neutral
Formula: C₂₂H₂₇N₂+

SMILES:

[N+]1(CCc2n(c3c(c2C1)cccc3)Cc1ccccc1)(CCC)C

InChI:

InChI=1/C22H27N2/c1-3-14-24(2)15-13-22-20(17-24)19-11-7-8-12-21(19)23(22)16-18-9-5-4-6-10-18/h4-12H,3,13-17H2,1-2H3/q+1/t24-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.034 kcal/mol

Physical Properties
Molecular Weight: 319.472 g/mol	logS: -3.94353	SlogP: 5.13507	Reactive groups: 0

Topological Properties
Globularity: 0.130344	Sterimol/B1: 3.01663	Sterimol/B2: 4.82545	Sterimol/B3: 5.30188
Sterimol/B4: 6.96539	Sterimol/L: 15.0293

Surface and Volume Properties
Accessible surface: 568.243	Positive charged surface: 388.797	Negative charged surface: 174.057	Volume: 346.625
Hydrophobic surface: 510.923	Hydrophilic surface: 57.32

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.