MMsINC Database Search


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MMsINC code: MMs02847533

Type: Ionized
Formula: C₂₂H₃₁N₂+

SMILES:

[NH+](CCN1CC(c2c1cccc2)(CC)c1ccccc1)(CC)CC

InChI:

InChI=1/C22H30N2/c1-4-22(19-12-8-7-9-13-19)18-24(17-16-23(5-2)6-3)21-15-11-10-14-20(21)22/h7-15H,4-6,16-18H2,1-3H3/p+1/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.5337 kcal/mol

Physical Properties
Molecular Weight: 323.504 g/mol	logS: -4.38353	SlogP: 3.1274	Reactive groups: 0

Topological Properties
Globularity: 0.458899	Sterimol/B1: 2.90028	Sterimol/B2: 5.43226	Sterimol/B3: 6.25143
Sterimol/B4: 6.89057	Sterimol/L: 12.1249

Surface and Volume Properties
Accessible surface: 554.555	Positive charged surface: 412.068	Negative charged surface: 142.487	Volume: 369.5
Hydrophobic surface: 482.204	Hydrophilic surface: 72.351

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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Parent related molecule:

MMs02847532
PUBCHEM-ZINC02008179